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(2S)-2-(2,2-diphenylethanoylamino)-3-(1H-indol-3-yl)propanoic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(2S)-2-(2,2-diphenylethanoylamino)-3-(1H-indol-3-yl)propanoic acid
SpectraBase Compound ID 4A9yrKf8JSV
InChI InChI=1S/C25H22N2O3/c28-24(23(17-9-3-1-4-10-17)18-11-5-2-6-12-18)27-22(25(29)30)15-19-16-26-21-14-8-7-13-20(19)21/h1-14,16,22-23,26H,15H2,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKey XMBIQPOVGYNNRR-QFIPXVFZSA-N
Mol Weight 398.46 g/mol
Molecular Formula C25H22N2O3
Exact Mass 398.163043 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2KePu3g5BDf
Name (2S)-2-(2,2-Diphenylethanoylamino)-3-(1H-indol-3-yl)propanoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 398.163042573 u
Formula C25H22N2O3
InChI InChI=1S/C25H22N2O3/c28-24(23(17-9-3-1-4-10-17)18-11-5-2-6-12-18)27-22(25(29)30)15-19-16-26-21-14-8-7-13-20(19)21/h1-14,16,22-23,26H,15H2,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKey XMBIQPOVGYNNRR-QFIPXVFZSA-N
Molecular Weight 398.462 g/mol
SMILES C(N[C@](C(=O)O)(CC1=CNC=2C1=CC=CC2)[H])(C(C1=CC=CC=C1)C=1C=CC=CC1)=O