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L-Valine, N-butoxycarbonyl-, heptadecyl ester

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

L-Valine, N-butoxycarbonyl-, heptadecyl ester
SpectraBase Compound ID KkCu4n0UsKb
InChI InChI=1S/C27H53NO4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)25(24(3)4)28-27(30)32-22-8-6-2/h24-25H,5-23H2,1-4H3,(H,28,30)
InChIKey AUQPULHTGSTBBU-UHFFFAOYSA-N
Mol Weight 455.7 g/mol
Molecular Formula C27H53NO4
Exact Mass 455.397459 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 56AmLh9NfU8
Name L-Valine, N-butoxycarbonyl-, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 455.397459187 u
Formula C27H53NO4
InChI InChI=1S/C27H53NO4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)25(24(3)4)28-27(30)32-22-8-6-2/h24-25H,5-23H2,1-4H3,(H,28,30)
InChIKey AUQPULHTGSTBBU-UHFFFAOYSA-N
Molecular Weight 455.724 g/mol
SMILES CCCCOC(NC(C(OCCCCCCCCCCCCCCCCC)=O)C(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.875748