3V9
概要
表記: | N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
組成式: | C17 H25 N2 O9 P |
電荷: | 0 |
化学式量: | 432.362 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-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
OpenEye OEToolkits | 1.9.2 | [(3R)-4-[[3-(1,3-benzodioxol-5-ylmethylamino)-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(O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1 |
InChI | InChI | 1.03 | InChI=1S/C17H25N2O9P/c1-17(2,9-28-29(23,24)25)15(21)16(22)18-6-5-14(20)19-8-11-3-4-12-13(7-11)27-10-26-12/h3-4,7,15,21H,5-6,8-10H2,1-2H3,(H,18,22)(H,19,20)(H2,23,24,25)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | BHYGBZMPSWVNBD-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1 |
SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O |