U15
概要
| 表記: | METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE |
| 別名: | 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER |
| 組成式: | C20 H31 N3 O5 |
| 電荷: | 0 |
| 化学式量: | 393.477 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 | methyl N-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]-L-alanyl-D-leucinate |
| OpenEye OEToolkits | 1.5.0 | methyl (2R)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate |
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(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(C)cc1 |
| SMILES | CACTVS | 3.341 | COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c1ccc(C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)OC)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)C(C(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)OC)O)N |
| InChI | InChI | 1.03 | InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1 |
| InChIKey | InChI | 1.03 | BMHZOSJVDHAFEE-SVGFKBNWSA-N |
