UA1
概要
| 表記: | N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE |
| 組成式: | C24 H32 N4 O8 S |
| 電荷: | 0 |
| 化学式量: | 536.598 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 | N-(tert-butoxycarbonyl)-L-tyrosyl-N-methyl-4-(sulfoamino)-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | [4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylamino-3-oxo-propyl]phenyl]sulfamic 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=S(=O)(O)Nc1ccc(cc1)CC(C(=O)NC)NC(=O)C(NC(=O)OC(C)(C)C)Cc2ccc(O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)[C@H](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C |
| SMILES | CACTVS | 3.341 | CNC(=O)[CH](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)OC(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C24H32N4O8S/c1-24(2,3)36-23(32)27-20(14-16-7-11-18(29)12-8-16)22(31)26-19(21(30)25-4)13-15-5-9-17(10-6-15)28-37(33,34)35/h5-12,19-20,28-29H,13-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34,35)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | WHAYYJWTZOFXQG-PMACEKPBSA-N |
