K94
概要
| 表記: | 4-(difluoromethyl)-L-leucine |
| 組成式: | C7 H13 F2 N O2 |
| 電荷: | 0 |
| 化学式量: | 181.18 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 | 4-(difluoromethyl)-L-leucine |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-azanyl-5,5-bis(fluoranyl)-4,4-dimethyl-pentanoic acid |
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=C(O)C(N)CC(C)(C)C(F)F |
| InChI | InChI | 1.03 | InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1 |
| InChIKey | InChI | 1.03 | HRFIMCJTDKEPPV-BYPYZUCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C[C@H](N)C(O)=O)C(F)F |
| SMILES | CACTVS | 3.385 | CC(C)(C[CH](N)C(O)=O)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C[C@@H](C(=O)O)N)C(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(CC(C(=O)O)N)C(F)F |
