SXV
概要
| 表記: | N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide |
| 組成式: | C15 H29 N2 O8 P S |
| 電荷: | 0 |
| 化学式量: | 428.438 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide |
| OpenEye OEToolkits | 1.5.0 | [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(NCCSCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | JWPNZQXQFVWDIM-CYBMUJFWSA-N |
