Methyl (S)-3-(4'-methoxyphenyl)-3-[N-phenyl-N-((S)-N',N'-phthaloy-tert-leucyl)]amino-2,2-dimethylpropionate

SpectraBase Compound ID	IuLhx1Vs6DY
InChI	InChI=1S/C33H36N2O6/c1-32(2,3)27(35-28(36)24-15-11-12-16-25(24)29(35)37)30(38)34(22-13-9-8-10-14-22)26(33(4,5)31(39)41-7)21-17-19-23(40-6)20-18-21/h8-20,26-27H,1-7H3/t26-,27+/m0/s1
InChIKey	RIFWBYSRJVYRHB-RRPNLBNLSA-N Google Search
Mol Weight	556.7 g/mol
Molecular Formula	C33H36N2O6
Exact Mass	556.257337 g/mol

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SpectraBase Spectrum ID	5YLGF2CCXaS
Name	Methyl (S)-3-(4'-methoxyphenyl)-3-[N-phenyl-N-((S)-N',N'-phthaloy-tert-leucyl)]amino-2,2-dimethylpropionate
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	556.257336881 u
Formula	C33H36N2O6
InChI	InChI=1S/C33H36N2O6/c1-32(2,3)27(35-28(36)24-15-11-12-16-25(24)29(35)37)30(38)34(22-13-9-8-10-14-22)26(33(4,5)31(39)41-7)21-17-19-23(40-6)20-18-21/h8-20,26-27H,1-7H3/t26-,27+/m0/s1
InChIKey	RIFWBYSRJVYRHB-RRPNLBNLSA-N
Molecular Weight	556.659 g/mol
SMILES	C1(N(C(C2=CC=CC=C12)=O)[C@](C(N([C@](C(C(=O)OC)(C)C)(C=1C=CC(=CC1)OC)[H])C1=CC=CC=C1)=O)(C(C)(C)C)[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.827178