For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

3-(Benzylthio)-N-carboxyalanine, N-benzyl p-nitrophenyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 Raman

3-(Benzylthio)-N-carboxyalanine, N-benzyl p-nitrophenyl ester
SpectraBase Compound ID AvfEBAEjpBm
InChI InChI=1S/C24H22N2O6S/c27-23(32-21-13-11-20(12-14-21)26(29)30)22(17-33-16-19-9-5-2-6-10-19)25-24(28)31-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,25,28)
InChIKey LQPKVCBYFUURJM-UHFFFAOYSA-N
Mol Weight 466.51 g/mol
Molecular Formula C24H22N2O6S
Exact Mass 466.119858 g/mol

Raman Spectrum

Raman Spectrum

Subscribe to view the full spectrum.

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID Byw2nmTLeLx
Name 3-(Benzylthio)-N-carboxyalanine, N-benzyl p-nitrophenyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 466.119857604 u
Formula C24H22N2O6S
InChI InChI=1S/C24H22N2O6S/c27-23(32-21-13-11-20(12-14-21)26(29)30)22(17-33-16-19-9-5-2-6-10-19)25-24(28)31-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,25,28)
InChIKey LQPKVCBYFUURJM-UHFFFAOYSA-N
Molecular Weight 466.508 g/mol
SMILES N(C(CSCC=1C=CC=CC1)C(OC=1C=CC(=CC1)N(=O)=O)=O)C(=O)OCC=1C=CC=CC1
Spectrum/Structure Validation Score (Raman) 0.969795