chempirical

N-[(Phenylmethoxy)carbonyl]-S-(phenylmethyl)-L-cysteine

C18H19NO4SCAS 3257-18-9345.41 g/mol

Open in Covalent MOL file
OHOSNHOO
Carboxylic acidSulfide

Properties

Molecular formula
C18H19NO4S
Molar mass
345.41 g/mol
Exact mass
345.1035 Da
Melting point
94–95 °C
logP
3.50Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
8
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
3257-18-9
SMILES
O=C(O)[C@H](CSCc1ccccc1)N=C(O)OCc1ccccc1
InChIKey
ATPNWHGYKFXQNF-INIZCTEOSA-N
InChI
InChI=1S/C18H19NO4S/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • L-Cysteine, N-[(phenylmethoxy)carbonyl]-S-(phenylmethyl)-
  • Alanine, 3-(benzylthio)-N-carboxy-, N-benzyl ester, L-
  • Alanine, 3-(benzylthio)-N-carboxy-, benzyl ester
  • N-Carbobenzoxy-S-benzyl-L-cysteine
  • N-(Benzyloxycarbonyl)-S-benzyl-L-cysteine
  • S-Benzyl-N-carbobenzyloxy-L-cysteine
  • S-Benzyl-N-(benzyloxycarbonyl)-L-cysteine
  • NSC 164669
  • Benzeneacetic acid, [(1S)-1-carboxy-2-[(phenylmethyl)thio]ethyl]azanyl ester

Work with N-[(Phenylmethoxy)carbonyl]-S-(phenylmethyl)-L-cysteine

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,N′-Bis[(phenylmethoxy)carbonyl]-L-cystine6968-11-280 % similar S-Phenyl-N-[(phenylmethoxy)carbonyl]-L-cysteine159453-24-474 % similar Benzyloxycarbonyl-L-phenylalanine1161-13-371 % similar N-(Benzyloxycarbonyl)-D-phenylalanine2448-45-571 % similar N-(Benzyloxycarbonyl)-dl-phenylalanine3588-57-671 % similar N-tert-Butoxycarbonyl-S-benzyl-L-cysteine5068-28-070 % similar N-(Benzyloxycarbonyl)-L-serine1145-80-870 % similar N-Benzyloxycarbonyl-dl-serine2768-56-170 % similar

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

Elsewhere

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