[N-Benzyl-o-[4-nitrobenzyl]]aspartylglycine ethyl ester

SpectraBase Compound ID	FCIYDmUzxkz
InChI	InChI=1S/C22H25N3O7/c1-2-31-21(27)14-24-22(28)19(23-13-16-6-4-3-5-7-16)12-20(26)32-15-17-8-10-18(11-9-17)25(29)30/h3-11,19,23H,2,12-15H2,1H3,(H,24,28)
InChIKey	WMSCAZORBKYBCY-UHFFFAOYSA-N Google Search
Mol Weight	443.46 g/mol
Molecular Formula	C22H25N3O7
Exact Mass	443.16925 g/mol

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SpectraBase Spectrum ID	6EmJ4EMlCGw
Name	[N-Benzyl-o-[4-nitrobenzyl]]aspartylglycine ethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	443.169250150 u
Formula	C22H25N3O7
InChI	InChI=1S/C22H25N3O7/c1-2-31-21(27)14-24-22(28)19(23-13-16-6-4-3-5-7-16)12-20(26)32-15-17-8-10-18(11-9-17)25(29)30/h3-11,19,23H,2,12-15H2,1H3,(H,24,28)
InChIKey	WMSCAZORBKYBCY-UHFFFAOYSA-N
Molecular Weight	443.456 g/mol
SMILES	C(OC(CC(C(NCC(OCC)=O)=O)NCC1=CC=CC=C1)=O)C1=CC=C(C=C1)N(=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.852612