YJI
Summary
| Name: | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide |
| Formula: | C13 H27 N2 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 402.401 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide |
| OpenEye OEToolkits | 2.0.7 | [(3~{R})-4-[[3-[2-(2-hydroxyethylsulfanyl)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | IGYAFBQHDWNTQK-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCO |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSCCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCO)O |
