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Benzyl-L-isoleucine, methyl ester

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Benzyl-L-isoleucine, methyl ester
SpectraBase Compound ID Amcjkgx8tH2
InChI InChI=1S/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3
InChIKey PTFWBRJIWLYMTF-UHFFFAOYSA-N
Mol Weight 235.33 g/mol
Molecular Formula C14H21NO2
Exact Mass 235.157229 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9btSXnq5QM5
Name Benzyl-L-isoleucine, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 235.157228918 u
Formula C14H21NO2
InChI InChI=1S/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3
InChIKey PTFWBRJIWLYMTF-UHFFFAOYSA-N
Molecular Weight 235.327 g/mol
SMILES C1(=CC=CC=C1)CNC(C(OC)=O)C(C)CC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.841243