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L-Cystathionine, N,N'-di(ethoxycarbonyl)-, diethyl ester

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

L-Cystathionine, N,N'-di(ethoxycarbonyl)-, diethyl ester
SpectraBase Compound ID 6dfZ0tw5sSY
InChI InChI=1S/C17H30N2O8S/c1-5-24-14(20)12(18-16(22)26-7-3)9-10-28-11-13(15(21)25-6-2)19-17(23)27-8-4/h12-13H,5-11H2,1-4H3,(H,18,22)(H,19,23)
InChIKey AFIXAZZQYCFNAK-UHFFFAOYSA-N
Mol Weight 422.49 g/mol
Molecular Formula C17H30N2O8S
Exact Mass 422.172287 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AaYarWS1nJo
Name L-Cystathionine, N,N'-di(ethoxycarbonyl)-, diethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 422.172287100 u
Formula C17H30N2O8S
InChI InChI=1S/C17H30N2O8S/c1-5-24-14(20)12(18-16(22)26-7-3)9-10-28-11-13(15(21)25-6-2)19-17(23)27-8-4/h12-13H,5-11H2,1-4H3,(H,18,22)(H,19,23)
InChIKey AFIXAZZQYCFNAK-UHFFFAOYSA-N
Molecular Weight 422.493 g/mol
SMILES C(C(C(=O)OCC)NC(OCC)=O)CSCC(C(=O)OCC)NC(OCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.924153