Temocaprilat
Also known as Temocapril Diacid, temocaprilate, temocaprilato
Key facts
What buyers check first
- CAS number
- 110221-53-9
- Formula
- C21H24N2O5S2
- Molar mass
- 448.57 g/mol
- HS code
- 293499
- Category
- Amino acids and derivatives
What is Temocaprilat?
Plain description, key identifiers and synonyms
Temocaprilat is a non-proteinogenic alpha-amino acid.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- (2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
- CAS number
- 110221-53-9 CAS number cross-checked
- Molecular formula
- C21H24N2O5S2
- UNII
- 2D6A12Q12R
- MDL number
- MFCD00871951
- InChIKey
- KZVWEOXAPZXAFB-BQFCYCMXSA-N
- InChI
- InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1
- Canonical SMILES
- O=C(O)CN1CC(c2cccs2)SCC(NC(CCc2ccccc2)C(=O)O)C1=O
- Isomeric SMILES
- C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3
Synonyms
- Temocapril Diacid
- temocaprilate
- temocaprilato
- (2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
- 1,4-Thiazepine-4(5H)-acetic acid, 6-((1-carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, (2S-(2alpha,6beta(R*)))-
- temocaprilatum
- (2S)-2-(((2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl)amino)-4-phenylbutanoic acid
- (2S)-2-(((2S,6R)-4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl)amino)-4-phenyl-butanoic acid
- (2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid
- RNH 5139
- RS 5139
- (+)-(2S,6R)-6-(((1S)-1-carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid
- (2S)-2-{[(2S,6R)-4-(carboxymethyl)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid
- (S)-2-(((2S,6R)-4-(Carboxymethyl)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-6-yl)amino)-4-phenylbutanoic acid
- RS 5139, Temocapril diacid, Temocaprilat
- 2-(4-Carboxymethyl-5-oxo-2-thiophen-2-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid
- compound 24c
- 1,4-Thiazepine-4(5H)-acetic acid, 6-((1-carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, (2s- (2alpha,6beta(r*)))-
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 448.57 g/molcalc.Computed value |
|---|---|
| Exact mass | 448.1127 Dacalc.Computed value |
| LogP (octanol/water) | 2.49calc.Computed value |
| Topological polar surface area | 106.9 Ųcalc.Computed value |
| Hydrogen bond donors | 3calc.Computed value |
| Hydrogen bond acceptors | 6calc.Computed value |
| Rotatable bonds | 9calc.Computed value |
| Heavy atoms | 30calc.Computed value |
| Rings | 3calc.Computed value |
| Aromatic rings | 2calc.Computed value |
| Fraction sp3 carbons | 0.38calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 3calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Temocaprilat suppliers
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Temocaprilat price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Pharmacology
Temocaprilat is an angiotensin-converting enzyme (ACE) inhibitor with antihypertensive activity. Temocaprilat competitively binds to and inhibits ACE, thereby blocking the conversion of angiotensin I to angiotensin II. This prevents the potent vasoconstrictive actions of angiotensin II and results in vasodilation. Temocaprilat also decreases angiotensin II-induced aldosterone secretion by the adrenal cortex, which leads to an increase in sodium excretion and subsequently increases water outflow.
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Temocaprilat is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for Temocaprilat is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![1,4-Thiazepine-4(5H)-acetic acid, 6-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-, monohydrochloride, [2R-[2I+/-,6I+/-(S*)]]- chemical structure, C23H29ClN2O5S2, CAS 110221-45-9](/s/XDDQNOKKZKHBIX-RYODLJSBSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![2-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)thio)-N-(3-(piperidin-1-ylsulfonyl)phenyl)acetamide chemical structure, C21H24N2O5S2, CAS 924438-90-4](/s/MJTPJKWYOSZDMG-UHFFFAOYSA-N.svg)
![N-(1,1-Dioxidotetrahydro-3-thienyl)-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide chemical structure, C21H24N2O5S2, CAS 519012-42-1](/s/COKJVVKMQMFDGJ-UHFFFAOYSA-N.svg)
![N-(Furan-2-ylmethyl)-2,4-dimethyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzenesulfonamide chemical structure, C21H24N2O5S2, CAS 510737-67-4](/s/MGFPGIPVLHDUPK-UHFFFAOYSA-N.svg)
![1-{4-[(5Z)-5-(3-Methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}piperidine-4-carboxylic acid chemical structure, C21H24N2O5S2, CAS 902009-84-1](/s/GPTONYCSYISPFA-LGMDPLHJSA-N.svg)
![N-(1,1-Dioxidotetrahydrothiophen-3-yl)-2-{[(4-methoxyphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide chemical structure, C21H24N2O5S2, CAS 618078-79-8](/s/GPFDSPMUBJMLOV-UHFFFAOYSA-N.svg)
![N-(1,1-Dioxidotetrahydro-3-thienyl)-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide chemical structure, C21H24N2O5S2, CAS 618079-06-4](/s/XIYKTBDAZOKWSU-UHFFFAOYSA-N.svg)
![Ethyl 2-(4-(pyrrolidin-1-ylsulfonyl)benzamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate chemical structure, C21H24N2O5S2, CAS 313662-72-5](/s/PAARKXCICBRQIX-UHFFFAOYSA-N.svg)
![N-(1,1-Dioxidotetrahydrothiophen-3-yl)-2-[(phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide chemical structure, C21H24N2O5S2, CAS 618078-82-3](/s/NOMIMWNSISPWEH-UHFFFAOYSA-N.svg)
![Methyl 3-(((4-butyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)methyl)-4-methoxybenzoate chemical structure, C21H24N2O5S2, CAS 893790-49-3](/s/BHWMKZHYAZZESW-UHFFFAOYSA-N.svg)
![3,4-Dimethoxy-N-{2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}benzene-1-sulfonamide chemical structure, C21H24N2O5S2, CAS 869069-91-0](/s/GFEBMNXGZFPEIT-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Temocaprilat, based on the data on this page
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Guides for buyers
Practical guides that help when you source, ship or handle Temocaprilat
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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