JVK
Summary
| Name: | (2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid |
| Formula: | C13 H16 Cl N O3 S |
| Formal charge: | 0 |
| Formula weight: | 301.789 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H16ClNO3S/c1-8(2)12(13(17)18)15-11(16)7-19-10-5-3-9(14)4-6-10/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | IKYARSKDJJAPDW-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)CSc1ccc(Cl)cc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)CSc1ccc(Cl)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)O)NC(=O)CSc1ccc(cc1)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)O)NC(=O)CSc1ccc(cc1)Cl |
