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3-(Acetylthio)-2-(benzyloxycarbonylamino)propionic acid methyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

3-(Acetylthio)-2-(benzyloxycarbonylamino)propionic acid methyl ester
SpectraBase Compound ID hArUbctqv4
InChI InChI=1S/C14H17NO5S/c1-10(16)21-9-12(13(17)19-2)15-14(18)20-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,18)
InChIKey QEVUMTGJLQDRSG-UHFFFAOYSA-N
Mol Weight 311.35 g/mol
Molecular Formula C14H17NO5S
Exact Mass 311.082744 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EfvJtHqF1XJ
Name 3-(Acetylthio)-2-(benzyloxycarbonylamino)propionic acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 311.082743820 u
Formula C14H17NO5S
InChI InChI=1S/C14H17NO5S/c1-10(16)21-9-12(13(17)19-2)15-14(18)20-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,18)
InChIKey QEVUMTGJLQDRSG-UHFFFAOYSA-N
Molecular Weight 311.352 g/mol
SMILES C(NC(=O)OCC1=CC=CC=C1)(C(=O)OC)CSC(=O)C