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

SpectraBase Compound ID	AMCmU4Kf9r5
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(22-17-19-23(40-6)20-18-22)26(21-13-9-8-10-14-21)33(4,5)31(39)41-7/h8-20,26-27H,1-7H3/t26-,27+/m0/s1
InChIKey	JLAJGAZSYIXZHB-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	BOArWx3d3Ef
Name	Methyl (S)-3-phenyl-3-[N-(4'-methoxyphenyl)-N-((S)-N',N'-phthaloyl-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(22-17-19-23(40-6)20-18-22)26(21-13-9-8-10-14-21)33(4,5)31(39)41-7/h8-20,26-27H,1-7H3/t26-,27+/m0/s1
InChIKey	JLAJGAZSYIXZHB-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)[H])C1=CC=C(C=C1)OC)=O)(C(C)(C)C)[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.921718