B9R
概要
| 表記: | N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide |
| 組成式: | C17 H25 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 303.399 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-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(methylamino)butanamide |
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 | N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | OQYFURUBPANIIX-BBRMVZONSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12 |
| SMILES | CACTVS | 3.385 | CN[CH](C(C)C)C(=O)N[CH](CO)Cc1c[nH]c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)NC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)NC |
