CEM
Summary
| Name: | N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE |
| Formula: | C8 H11 N O5 |
| Formal charge: | 0 |
| Formula weight: | 201.177 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-3-hydroxy-5-oxo-N-[(1Z)-3-oxoprop-1-en-1-yl]-D-norvaline |
| OpenEye OEToolkits | 1.5.0 | (2R)-3-hydroxy-5-oxo-2-[[(Z)-3-oxoprop-1-enyl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=CCC(O)C(N\C=C/C=O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H](CC=O)[C@@H](N\C=C/C=O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH](CC=O)[CH](NC=CC=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(C=O)C([C@H](C(=O)O)N\C=C/C=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C=O)C(C(C(=O)O)NC=CC=O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h1,3-7,9,12H,2H2,(H,13,14)/b3-1-/t6-,7+/m0/s1 |
| InChIKey | InChI | 1.03 | DIQBZADGQQVQIO-WHFQOLMOSA-N |
