K2U
Summary
| Name: | (3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid |
| Formula: | C18 H20 O3 S |
| Formal charge: | 0 |
| Formula weight: | 316.415 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | OBXQOECJZPGJTO-SJLPKXTDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](SCc1ccccc1)[C@@H](CC(O)=O)Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC(CC(=O)O)C(O)SCc2ccccc2 |
