26B
概要
| 表記: | O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-L-threonine |
| 組成式: | C29 H35 N3 O5 |
| 電荷: | 0 |
| 化学式量: | 505.605 Da |
| 分子種別: | L-peptide COOH carboxy terminus |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]-L-threonine |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalen-2-yl]carbonylamino]butanoic 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(Nc1c(cc(cc1C)C)C)Nc3cc2ccccc2cc3C(=O)NC(C(=O)O)C(OC(C)(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc3c(C)cc(C)cc3C)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](OC(C)(C)C)[CH](NC(=O)c1cc2ccccc2cc1NC(=O)Nc3c(C)cc(C)cc3C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(c(c(c1)C)NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C(C)OC(C)(C)C)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/m1/s1 |
| InChIKey | InChI | 1.03 | SIVVDUDKHBTSKI-CLOONOSVSA-N |
