R9J
概要
表記: | 2-methyl-N-(4-methylphenyl)-L-alanine |
組成式: | C11 H15 N O2 |
電荷: | 0 |
化学式量: | 193.242 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 | 2-methyl-N-(4-methylphenyl)-L-alanine |
OpenEye OEToolkits | 2.0.6 | 2-methyl-2-[(4-methylphenyl)amino]propanoic 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 | c1(ccc(cc1)C)NC(C)(C)C(O)=O |
InChI | InChI | 1.03 | InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14) |
InChIKey | InChI | 1.03 | SDRDMLFVFFTPAW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(NC(C)(C)C(O)=O)cc1 |
SMILES | CACTVS | 3.385 | Cc1ccc(NC(C)(C)C(O)=O)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)NC(C)(C)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)NC(C)(C)C(=O)O |