![4-({(2Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]-2-propenoyl}amino)butanoic acid](/api/spectrum/APwsRlm0N7w/structure.png?h=300&w=458 "4-({(2Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]-2-propenoyl}amino)butanoic acid")
| SpectraBase Compound ID | 5nT5A90K7Zo |
|---|---|
| InChI | InChI=1S/C21H19ClN2O6/c22-15-5-2-1-4-14(15)20(27)24-16(21(28)23-9-3-6-19(25)26)10-13-7-8-17-18(11-13)30-12-29-17/h1-2,4-5,7-8,10-11H,3,6,9,12H2,(H,23,28)(H,24,27)(H,25,26)/b16-10- |
| InChIKey | XNNLWOVKABYIJJ-YBEGLDIGSA-N |
| Mol Weight | 430.84 g/mol |
| Molecular Formula | C21H19ClN2O6 |
| Exact Mass | 430.093164 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | APwsRlm0N7w |
|---|---|
| Name | 4-({(2Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]-2-propenoyl}amino)butanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 430.093164034 u |
| Formula | C21H19ClN2O6 |
| InChI | InChI=1S/C21H19ClN2O6/c22-15-5-2-1-4-14(15)20(27)24-16(21(28)23-9-3-6-19(25)26)10-13-7-8-17-18(11-13)30-12-29-17/h1-2,4-5,7-8,10-11H,3,6,9,12H2,(H,23,28)(H,24,27)(H,25,26)/b16-10- |
| InChIKey | XNNLWOVKABYIJJ-YBEGLDIGSA-N |
| Molecular Weight | 430.844 g/mol |
| SMILES | N(\C(C(=O)NCCCC(=O)O)=C/C1=CC=2OCOC2C=C1)C(C1=C(Cl)C=CC=C1)=O |