概要
| 表記: | S-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID |
| 別名: | BMS270395 |
| 組成式: | C23 H26 F N O4 |
| 電荷: | 0 |
| 化学式量: | 399.455 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 3-fluoro-4-{[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino}benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-fluoro-4-[[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanoyl]amino]benzoic 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 | 10.04 | O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)C(CCC3(C)C)(C)C |
| InChI | InChI | 1.02b | InChI=1/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1/f/h25,28H |
| InChIKey | InChI | 1.02b | AANFHDFOMFRLLR-YYAIOWFZDI |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)CCC(C)(C)c2cc(ccc12)[C@H](O)C(=O)Nc3ccc(cc3F)C(O)=O |
| SMILES | CACTVS | 3.341 | CC1(C)CCC(C)(C)c2cc(ccc12)[CH](O)C(=O)Nc3ccc(cc3F)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CCC(c2c1ccc(c2)[C@@H](C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CCC(c2c1ccc(c2)C(C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C |
