chempirical

Benzylmercapturic acid

C12H15NO3SCAS 19542-77-9253.32 g/mol

Open in Covalent MOL file
ONHSOHO
Carboxylic acidSulfide

Properties

Molecular formula
C12H15NO3S
Molar mass
253.32 g/mol
Exact mass
253.0773 Da
Melting point
156–157 °C
logP
2.35Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
19542-77-9
SMILES
CC(O)=N[C@@H](CSCc1ccccc1)C(=O)O
InChIKey
BJUXDERNWYKSIQ-NSHDSACASA-N
InChI
InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • L-Cysteine, N-acetyl-S-(phenylmethyl)-
  • Alanine, N-acetyl-3-(benzylthio)-, L-
  • N-Acetyl-S-(phenylmethyl)-L-cysteine
  • S-Benzyl-N-acetyl-L-cysteine
  • N-Acetyl-S-benzylcysteine
  • S-Benzyl-N-acetylcysteine
  • N-Acetyl-S-benzyl-L-cysteine
  • S-Benzyl-(R)-mercapturic acid
  • (R)-2-Acetamido-3-(benzylthio)propanoic acid

Work with Benzylmercapturic acid

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

(-)-N-Acetylphenylalanine10172-89-169 % similar N-Acetyl-L-phenylalanine2018-61-369 % similar N-Acetyl-dl-phenylalanine2901-75-969 % similar N-[(Phenylmethoxy)carbonyl]-S-(phenylmethyl)-L-cysteine3257-18-965 % similar N-tert-Butoxycarbonyl-S-benzyl-L-cysteine5068-28-064 % similar N,N′-Diacetyl-L-cystine5545-17-559 % similar S-Benzyl-L-cysteine3054-01-156 % similar N-Acetyl-3-fluorophenylalanine17607-28-254 % similar

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

Same formula

(4-Hydroxy-3-methoxyphenyl)-4-morpholinylmethanethione17692-71-6 Thiorphan76721-89-6

Elsewhere

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