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Amino acids and derivatives

Lupinate

Also known as (2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]propanoic acid, 3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine, 3-(N6-(4-Hydroxyisopentenyl)adeninyl)-L-alanine

CAS 58137-33-0Formula C13H18N6O3Molar mass 306.33 g/mol
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Lupinate chemical structure, C13H18N6O3, CAS 58137-33-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
58137-33-0
Formula
C13H18N6O3
Molar mass
306.33 g/mol
HS code
293359
Category
Amino acids and derivatives

What is Lupinate?

Plain description, key identifiers and synonyms

L-lupinic acid is the L-enantiomer of lupinic acid. It is a lupinic acid, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid zwitterion.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]propanoic acid
CAS number
58137-33-0
Molecular formula
C13H18N6O3
InChIKey
LJJHXRRUVASJDX-WWQRDVDESA-N
InChI
InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1
Canonical SMILES
CC(=CCNc1ncnc2c1ncn2CC(N)C(=O)O)CO
Isomeric SMILES
C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)C[C@@H](C(=O)O)N)/CO

Synonyms

  • (2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]propanoic acid
  • 3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine
  • 3-(N6-(4-Hydroxyisopentenyl)adeninyl)-L-alanine
  • (2S)-2-amino-3-(6-(((E)-4-hydroxy-3-methylbut-2-enyl)amino)purin-9-yl)propanoic acid
  • (2S)-2-azaniumyl-3-(6-(((E)-4-hydroxy-3-methylbut-2-enyl)amino)purin-9-yl)propanoate
  • L-lupinic acid
  • 3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alanine
  • 3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alanine
  • (alphas)-alpha-amino-6-[[(e)-4-hydroxy-3-methyl-2-butenyl ]amino]-9h-purine-9-propionic acid

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
306.33 g/molcalc.
Exact mass
306.144 Dacalc.
LogP (octanol/water)
-0.41calc.
Topological polar surface area
139.2 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
7calc.
Heavy atoms
22calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.39calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ncc2[nH]cnc2n1

c1ncc2[nH]cnc2n1

2 rings, 9 atoms, the Purine ring system.

2,038 other chemicals share this scaffold

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.

Lupinate suppliers

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Lupinate price

Indicative price range per kg from live supplier offers

No published prices right now

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Lupinate is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Lupinate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Lupinate, based on the data on this page

What is Lupinate?

L-lupinic acid is the L-enantiomer of lupinic acid. It is a lupinic acid, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid zwitterion.

What is the CAS number of Lupinate?

The CAS registry number of Lupinate is 58137-33-0.

What is the molecular formula and weight of Lupinate?

The molecular formula of Lupinate is C13H18N6O3 and its molar mass is 306.33 g/mol.

Is Lupinate hazardous?

No GHS hazard classification for Lupinate is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Lupinate?

Lupinate is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Lupinate?

Post a free request on CompoundList and suppliers of Lupinate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Lupinate?

Suppliers quote Lupinate on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Lupinate

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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