3-Phenylpropionthionic acid, 2-[2-T-butyloxycarbonyl-amino-3-phenylpropionamido]-, propyl (ester)

SpectraBase Compound ID	5gONumwCsoe
InChI	InChI=1S/C26H34N2O4S/c1-5-16-33-24(30)22(18-20-14-10-7-11-15-20)27-23(29)21(17-19-12-8-6-9-13-19)28-25(31)32-26(2,3)4/h6-15,21-22H,5,16-18H2,1-4H3,(H,27,29)(H,28,31)
InChIKey	KOSRKAWBIKUGQF-UHFFFAOYSA-N Google Search
Mol Weight	470.6 g/mol
Molecular Formula	C26H34N2O4S
Exact Mass	470.223929 g/mol

View the Full Spectrum for FREE!

SpectraBase Spectrum ID	BxhCZeai5At
Name	3-Phenylpropionthionic acid, 2-[2-T-butyloxycarbonyl-amino-3-phenylpropionamido]-, propyl (ester)
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	470.223928753 u
Formula	C26H34N2O4S
InChI	InChI=1S/C26H34N2O4S/c1-5-16-33-24(30)22(18-20-14-10-7-11-15-20)27-23(29)21(17-19-12-8-6-9-13-19)28-25(31)32-26(2,3)4/h6-15,21-22H,5,16-18H2,1-4H3,(H,27,29)(H,28,31)
InChIKey	KOSRKAWBIKUGQF-UHFFFAOYSA-N
Molecular Weight	470.628 g/mol
SMILES	C(NC(C(NC(CC1=CC=CC=C1)C(SCCC)=O)=O)CC1=CC=CC=C1)(=O)OC(C)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR)	0.810493