chempirical

S-Benzyl-L-cysteine methyl ester hydrochloride

C11H16ClNO2SCAS 16741-80-3261.76 g/mol

Open in Covalent MOL file
OOH2NSHCl
EsterPrimary amineSulfide

Properties

Molecular formula
C11H16ClNO2S
Molar mass
261.76 g/mol
Exact mass
261.0590 Da
Melting point
160–162 °C
logP
1.84Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
16741-80-3
SMILES
COC(=O)[C@@H](N)CSCc1ccccc1.Cl
InChIKey
QVJDVOZRQMIIHP-PPHPATTJSA-N
InChI
InChI=1S/C11H15NO2S.ClH/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H/t10-;/m0./s1

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Names and synonyms

8 names
  • L-Cysteine, S-(phenylmethyl)-, methyl ester, hydrochloride (1:1)
  • Alanine, 3-(benzylthio)-, methyl ester, hydrochloride, L-
  • L-Cysteine, S-(phenylmethyl)-, methyl ester, hydrochloride
  • S-Benzylcysteine hydrochloride methyl ester
  • Methyl 3-benzyl-L-cysteinate hydrochloride
  • L-Cysteine benzyl thioether methyl ester hydrochloride
  • NSC 161612
  • L-S-Benzylcysteine methyl ester hydrochloride

Work with S-Benzyl-L-cysteine methyl ester hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl (R)-phenylalaninate hydrochloride13033-84-669 % similar (±)-Phenylalanine methyl ester hydrochloride5619-07-869 % similar Methyl L-phenylalaninate hydrochloride7524-50-769 % similar Phenylalanine methyl ester2577-90-462 % similar Cystine dimethyl ester dihydrochloride32854-09-459 % similar S-Benzyl-L-cysteine3054-01-156 % similar D-Phenylglycine methyl ester hydrochloride19883-41-151 % similar DL-(p-Chlorophenyl)alanine methyl ester hydrochloride14173-40-151 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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