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threonine, N-[(2E)-2-(benzoylamino)-3-(4-bromophenyl)-1-oxo-2-propenyl]-, ethyl ester

View entire compound with spectra: 2 NMR

threonine, N-[(2E)-2-(benzoylamino)-3-(4-bromophenyl)-1-oxo-2-propenyl]-, ethyl ester
SpectraBase Compound ID DnSbItJosyr
InChI InChI=1S/C22H23BrN2O5/c1-3-30-22(29)19(14(2)26)25-21(28)18(13-15-9-11-17(23)12-10-15)24-20(27)16-7-5-4-6-8-16/h4-14,19,26H,3H2,1-2H3,(H,24,27)(H,25,28)/b18-13+
InChIKey SYOXGLFPQKTXAY-QGOAFFKASA-N
Mol Weight 475.34 g/mol
Molecular Formula C22H23BrN2O5
Exact Mass 474.079035 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 87ygP9BdC2M
Name Threonine, N-[(2E)-2-(benzoylamino)-3-(4-bromophenyl)-1-oxo-2-propenyl]-, ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 474.079034844 u
Formula C22H23BrN2O5
InChI InChI=1S/C22H23BrN2O5/c1-3-30-22(29)19(14(2)26)25-21(28)18(13-15-9-11-17(23)12-10-15)24-20(27)16-7-5-4-6-8-16/h4-14,19,26H,3H2,1-2H3,(H,24,27)(H,25,28)/b18-13+
InChIKey SYOXGLFPQKTXAY-QGOAFFKASA-N
Molecular Weight 475.339 g/mol
SMILES N(C(\C(NC(=O)C=1C=CC=CC1)=C\C=1C=CC(=CC1)Br)=O)C(C(O)C)C(=O)OCC