3A5
Summary
| Name: | (2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT-2-ENOYL |
| Formula: | C8 H11 N O6 |
| Formal charge: | 0 |
| Formula weight: | 217.176 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-[(E)-(1-carboxyethylidene)amino]-4-methoxy-4-oxobutanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | (3S)-4-methoxy-4-oxidanylidene-3-[(E)-(1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(/N=C(/C(=O)O)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H11NO6/c1-4(7(12)13)9-5(3-6(10)11)8(14)15-2/h5H,3H2,1-2H3,(H,10,11)(H,12,13)/b9-4+/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | DRADGEBUMQCXRC-TZLATDIOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](CC(O)=O)N=C(C)C(O)=O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](CC(O)=O)N=C(C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C/C(=N\[C@@H](CC(=O)O)C(=O)OC)/C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=NC(CC(=O)O)C(=O)OC)C(=O)O |
