SYO
Summary
| Name: | [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate |
| Formula: | C19 H37 N2 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 484.544 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxooctyl)sulfanyl]ethyl}-beta-alaninamide |
| OpenEye OEToolkits | 1.6.1 | [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(NCCSCCC(=O)CCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.352 | CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | HGGHGTHSCOIYBB-QGZVFWFLSA-N |
