186
Summary
| Name: | [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER |
| Formula: | C23 H24 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 408.447 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | Nalpha-[(benzyloxy)carbonyl]-N-[(1S,2E)-1-methyl-4,5-dioxopent-2-en-1-yl]-D-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2R)-1-[[(E,2S)-5,6-dioxohex-3-en-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=CC(=O)\C=C\C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)\C=C\C(=O)C=O |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C=CC(=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](\C=C\C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C=CC(=O)C=O)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | NOXVWFAAXREWMI-GURWAVDKSA-N |
