578
概要
| 表記: | (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE |
| 組成式: | C21 H27 N2 O7 P |
| 電荷: | 0 |
| 化学式量: | 450.422 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 | (5R,6S,8S)-8-[3-(aminomethyl)phenyl]-6-hydroxy-5-(1-methylethyl)-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[3-(aminomethyl)phenyl]-2-[hydroxy-[(1R)-2-methyl-1-phenylmethoxycarbonylamino-propyl]phosphoryl]oxy-ethanoic 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=P(O)(OC(c1cccc(c1)CN)C(=O)O)C(NC(=O)OCc2ccccc2)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2cccc(CN)c2 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)OCc1ccccc1)[P](O)(=O)O[CH](C(O)=O)c2cccc(CN)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@@H](c2cccc(c2)CN)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(NC(=O)OCc1ccccc1)P(=O)(O)OC(c2cccc(c2)CN)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | RTFGEFWZCFCODU-RBUKOAKNSA-N |
