![2-[[(Z)-2-benzamido-3-(4-fluorophenyl)-1-oxoprop-2-enyl]amino]-4-(methylthio)butanoic acid](/api/spectrum/1fbZZtyoz7q/structure.png?h=300&w=458 "2-[[(Z)-2-benzamido-3-(4-fluorophenyl)-1-oxoprop-2-enyl]amino]-4-(methylthio)butanoic acid")
| SpectraBase Compound ID | 6Dn69PlG95t |
|---|---|
| InChI | InChI=1S/C21H21FN2O4S/c1-29-12-11-17(21(27)28)23-20(26)18(13-14-7-9-16(22)10-8-14)24-19(25)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13- |
| InChIKey | QBEMGDFNCGVUTQ-AQTBWJFISA-N |
| Mol Weight | 416.47 g/mol |
| Molecular Formula | C21H21FN2O4S |
| Exact Mass | 416.120606 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1fbZZtyoz7q |
|---|---|
| Name | 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)-1-oxoprop-2-enyl]amino]-4-(methylthio)butanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.120606497 u |
| Formula | C21H21FN2O4S |
| InChI | InChI=1S/C21H21FN2O4S/c1-29-12-11-17(21(27)28)23-20(26)18(13-14-7-9-16(22)10-8-14)24-19(25)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,23,26)(H,24,25)(H,27,28)/b18-13- |
| InChIKey | QBEMGDFNCGVUTQ-AQTBWJFISA-N |
| Molecular Weight | 416.467 g/mol |
| SMILES | C1=C(C=CC=C1)C(N\C(=C/C1=CC=C(C=C1)F)C(NC(CCSC)C(O)=O)=O)=O |