K7Z
Summary
| Name: | (2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid |
| Formula: | C14 H18 Cl N O3 S |
| Formal charge: | 0 |
| Formula weight: | 315.816 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)16-12(17)7-8-20-11-5-3-10(15)4-6-11/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | ZRYCUODJUIAJCI-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)O)NC(=O)CCSc1ccc(cc1)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)O)NC(=O)CCSc1ccc(cc1)Cl |
