Methyl 2-amino-3-benzylsulfanyl-propanoate

HCID 408923

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Basic information

CAS: 16741-80-3
Standard SMILES: COC(=O)C(N)CSCc1ccccc1
InChIKey: DELQRANKBWOLJQ-UHFFFAOYSA-N
Molecular formula: C11H15NO2S
Average molar mass: 225.31 g/mol

Names & identifiers

Preferred name: Methyl 2-amino-3-benzylsulfanyl-propanoate
IUPAC: methyl 2-amino-3-benzylsulfanylpropanoate
English name: H-Cys(Bzl)-OMe HCl
Molecular formula: C11H16ClNO2S
Molecular weight: 261.77

Names & synonyms

Methyl S-benzylcysteinate74378-95-3methyl S-benzylcysteinate hydrochloride5462-08-8NSC161612Methyl 2-amino-3-(benzylsulfanyl)propanoate #METHYL 2-AMINO-3-BENZYLSULFANYL-PROPANOATESCHEMBL2553802ALBB-033387S-Benzyl-dl-cysteine, methyl esterAKOS009159410Methyl 2-amino-3-(benzylthio)propanoate

Show more names

CYS(BZL)-OMECLH-Cys(Bzl)-OMeCys(Bzl)-OMe.HClL-Cys(Bzl)-OMe·HClH-Cys(Bzl)-OMe.HCIH-Cys(Bzl)-OMe HClH-L-Cys(Bzl)-OMe*HClCYSTEINE(BZL)-OME HCLH-Cys(Bzl)-OMe hydrochlorideH-CYS(BZL)-OME HCL USP/EP/BP

methyl 2-amino-3-(benzylthio)propionateDL-Methyl S-benzylcysteinate hydrochloride

Database identifiers

CAS: 16741-80-3
PubChem CID: 408923
Nikkaji: J1.094.901G

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 77.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 160 · 160-162 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form: Powder
color: White to light yellow
CAS DataBase Reference: 16741 · 16741-80-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
WGK Germany: 3 · 3