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L-(-)-N-carboxythreonine, N-benzyl ester

View entire compound with spectra: 4 NMR, 2 FTIR, and 1 Raman

L-(-)-N-carboxythreonine, N-benzyl ester
SpectraBase Compound ID 6Op0H8vcNgv
InChI InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m1/s1
InChIKey IPJUIRDNBFZGQN-SCZZXKLOSA-N
Mol Weight 253.25 g/mol
Molecular Formula C12H15NO5
Exact Mass 253.095023 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID IxIdRAV80OD
Name L-(-)-N-carboxythreonine, N-benzyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 253.095022582 u
Formula C12H15NO5
InChI InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m1/s1
InChIKey IPJUIRDNBFZGQN-SCZZXKLOSA-N
SMILES OC([C@]([C@@](C)(O)[H])(NC(=O)OCC=1C=CC=CC1)[H])=O
Spectrum/Structure Validation Score (Raman) 0.986756