2BB
概要
表記: | (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide |
組成式: | C16 H31 N3 O5 |
電荷: | 0 |
化学式量: | 345.434 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 11.02 | (2S,3R)-N~4~-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide |
OpenEye OEToolkits | 1.6.1 | (2R,3S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxo-butan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide |
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 | 11.02 | O=C(NO)C(O)C(C(=O)NC(C(=O)N(C)C)C(C)(C)C)CC(C)C |
SMILES_CANONICAL | CACTVS | 3.352 | CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C |
SMILES | CACTVS | 3.352 | CC(C)C[CH]([CH](O)C(=O)NO)C(=O)N[CH](C(=O)N(C)C)C(C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C16H31N3O5/c1-9(2)8-10(11(20)14(22)18-24)13(21)17-12(16(3,4)5)15(23)19(6)7/h9-12,20,24H,8H2,1-7H3,(H,17,21)(H,18,22)/t10-,11+,12-/m1/s1 |
InChIKey | InChI | 1.03 | USHCFFHZEHRVBD-GRYCIOLGSA-N |