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L-Isoleucine, N-ethoxycarbonyl-, isobutyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

L-Isoleucine, N-ethoxycarbonyl-, isobutyl ester
SpectraBase Compound ID 9Efxsnuktks
InChI InChI=1S/C13H25NO4/c1-6-10(5)11(14-13(16)17-7-2)12(15)18-8-9(3)4/h9-11H,6-8H2,1-5H3,(H,14,16)
InChIKey QUIYPGONSBBYDG-UHFFFAOYSA-N
Mol Weight 259.35 g/mol
Molecular Formula C13H25NO4
Exact Mass 259.178358 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID I7LNcJSCXEh
Name L-Isoleucine, N-ethoxycarbonyl-, isobutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 259.178358285 u
Formula C13H25NO4
InChI InChI=1S/C13H25NO4/c1-6-10(5)11(14-13(16)17-7-2)12(15)18-8-9(3)4/h9-11H,6-8H2,1-5H3,(H,14,16)
InChIKey QUIYPGONSBBYDG-UHFFFAOYSA-N
Molecular Weight 259.346 g/mol
SMILES CCOC(NC(C(CC)C)C(OCC(C)C)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.81757