9EF
概要
| 表記: | N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| 組成式: | C13 H26 N3 O8 P |
| 電荷: | 0 |
| 化学式量: | 383.335 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
| OpenEye OEToolkits | 2.0.6 | [(3~{R})-4-[[3-(2-acetamidoethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-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 | 12.01 | O=P(O)(O)OCC(C)(C(C(NCCC(=O)NCCNC(=O)C)=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C13H26N3O8P/c1-9(17)14-6-7-15-10(18)4-5-16-12(20)11(19)13(2,3)8-24-25(21,22)23/h11,19H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,16,20)(H2,21,22,23)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | GTANJSAWPNEGPZ-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
