VPE
Summary
| Name: | (3S)-3-methyl-5-oxo-5-[(1,3-thiazol-2-yl)amino]pentanoic acid |
| Formula: | C9 H12 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 228.268 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-methyl-5-oxo-5-[(1,3-thiazol-2-yl)amino]pentanoic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-methyl-5-oxidanylidene-5-(1,3-thiazol-2-ylamino)pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CC(C)CC(=O)O)Nc1nccs1 |
| InChI | InChI | 1.06 | InChI=1S/C9H12N2O3S/c1-6(5-8(13)14)4-7(12)11-9-10-2-3-15-9/h2-3,6H,4-5H2,1H3,(H,13,14)(H,10,11,12)/t6-/m0/s1 |
| InChIKey | InChI | 1.06 | XBVSCWDDCLBNGM-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CC(O)=O)CC(=O)Nc1sccn1 |
| SMILES | CACTVS | 3.385 | C[CH](CC(O)=O)CC(=O)Nc1sccn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CC(=O)Nc1nccs1)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CC(=O)Nc1nccs1)CC(=O)O |
