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Ambamustine

Also known as ambamustina, N-(3-(m-(Bis(2-chloroethyl)amino)phenyl)-N-(3-(p-fluorophenyl)-L-alanyl)-L-alanyl)-L-methionine, ethyl ester, 3-(4-fluorophenyl)Ala-3-(3-bis(2-chloroethyl)aminophenyl)Ala-Met ethyl ester

CAS 85754-59-2Formula C29H39Cl2FN4O4SMolar mass 629.63 g/mol
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Ambamustine chemical structure, C29H39Cl2FN4O4S, CAS 85754-59-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
85754-59-2
Formula
C29H39Cl2FN4O4S
Molar mass
629.63 g/mol
HS code
293090
Category
Peptides

What is Ambamustine?

Plain description, key identifiers and synonyms

Ambamustine is a tripeptidic nitrogen mustard compound and bifunctional alkylating agent with antineoplastic activity.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate
CAS number
85754-59-2
Molecular formula
C29H39Cl2FN4O4S
UNII
IB1H345F24
InChIKey
XPGDODOEEWLHOI-GSDHBNRESA-N
InChI
InChI=1S/C29H39Cl2FN4O4S/c1-3-40-29(39)25(11-16-41-2)34-28(38)26(35-27(37)24(33)18-20-7-9-22(32)10-8-20)19-21-5-4-6-23(17-21)36(14-12-30)15-13-31/h4-10,17,24-26H,3,11-16,18-19,33H2,1-2H3,(H,34,38)(H,35,37)/t24-,25-,26-/m0/s1
Canonical SMILES
CCOC(=O)C(CCSC)NC(=O)C(Cc1cccc(N(CCCl)CCCl)c1)NC(=O)C(N)Cc1ccc(F)cc1
Isomeric SMILES
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@H](CC2=CC=C(C=C2)F)N

Synonyms

  • ambamustina
  • N-(3-(m-(Bis(2-chloroethyl)amino)phenyl)-N-(3-(p-fluorophenyl)-L-alanyl)-L-alanyl)-L-methionine, ethyl ester
  • 3-(4-fluorophenyl)Ala-3-(3-bis(2-chloroethyl)aminophenyl)Ala-Met ethyl ester
  • ambamustinum
  • 3-(4-fluorophenyl)alanyl-3-(3-bis(2-chloroethyl)aminophenyl)alanyl-methionine ethyl ester
  • Ptt-119
  • ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate
  • ptt119
  • ethyl 4-fluoro-L-phenylalanyl-3-[bis(2-chloroethyl)amino]-L-phenylalanyl-L-methioninate
  • Ethyl 4-fluorophenylalanyl-3-[bis(2-chloroethyl)amino]phenylalanylmethioninate
  • 3-(p-fluorophenyl)-l-alanyl-3-[m-bis(2-chloroethyl)aminophenyl]-l-alanyl-l-methionine ethyl ester

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
629.63 g/molcalc.
Exact mass
628.2053 Dacalc.
LogP (octanol/water)
3.51calc.
Topological polar surface area
113.8 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
18calc.
Heavy atoms
41calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.48calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Passes (1 violation)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, O=C(CCc1ccccc1)NCCc1ccccc1

O=C(CCc1ccccc1)NCCc1ccccc1

2 rings, 19 atoms, the 3-Phenyl-N-(2-phenylethyl)propanamide ring system.

413 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.

Ambamustine suppliers

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Ambamustine price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Antineoplastic Agents

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 Ambamustine is traded under.

HS 2930.90Indicative HS code

Organo-sulphur compounds, other

World exports in 2024
$5.83B
+0.1% vs 2023, imports $5.93B
2019 to 2024
Top exporters
  1. China40.7%
  2. United States10.9%
  3. Japan9.3%
Top importers
  1. United States13.3%
  2. Brazil12.6%
  3. China6.6%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Ambamustine?

Ambamustine is a tripeptidic nitrogen mustard compound and bifunctional alkylating agent with antineoplastic activity.

What is the CAS number of Ambamustine?

The CAS registry number of Ambamustine is 85754-59-2.

What is the molecular formula and weight of Ambamustine?

The molecular formula of Ambamustine is C29H39Cl2FN4O4S and its molar mass is 629.63 g/mol.

What is Ambamustine used for?

Known uses and roles of Ambamustine include antineoplastic agents.

Is Ambamustine hazardous?

No GHS hazard classification for Ambamustine 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 Ambamustine?

Ambamustine is usually classified under HS code 293090 (Organo-sulphur compounds, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Ambamustine?

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

What is the price of Ambamustine?

Suppliers quote Ambamustine 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 Ambamustine

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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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