A1JF6
Summary
| Name: | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanylhexanethioate |
| Formula: | C17 H32 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 392.511 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanylhexanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H32N2O6S/c1-4-5-12(21)10-14(23)26-9-8-18-13(22)6-7-19-16(25)15(24)17(2,3)11-20/h12,15,20-21,24H,4-11H2,1-3H3,(H,18,22)(H,19,25)/t12-,15-/m0/s1 |
| InChIKey | InChI | 1.06 | WQCXHMOMBLSEDZ-WFASDCNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO |
| SMILES | CACTVS | 3.385 | CCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O |
