8IX
概要
| 表記: | N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine |
| 組成式: | C22 H29 N O3 |
| 電荷: | 0 |
| 化学式量: | 355.471 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-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[(3~{S},5~{R})-3,5-dimethyl-1-adamantyl]carbonylamino]-3-phenyl-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 | O=C(O)C(Cc1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C2 |
| InChI | InChI | 1.03 | InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-,20+,21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | QSBRCNGPJBWGLQ-LQDXOGNASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]12CC3C[C@@](C)(C1)CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4)C(O)=O |
| SMILES | CACTVS | 3.385 | C[C]12CC3C[C](C)(C1)CC(C3)(C2)C(=O)N[CH](Cc4ccccc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CC3CC(C1)(CC(C3)(C2)C(=O)NC(Cc4ccccc4)C(=O)O)C |
