N9D
概要
| 表記: | (3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid |
| 組成式: | C16 H23 N3 O4 |
| 電荷: | 0 |
| 化学式量: | 321.372 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{R},5~{S})-5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic 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 | 12.01 | c2c(ccc(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC |
| InChI | InChI | 1.03 | InChI=1S/C16H23N3O4/c1-2-3-10-4-6-11(7-5-10)19-12(8-13(17)15(20)21)9-14(18-19)16(22)23/h4-7,12-14,18H,2-3,8-9,17H2,1H3,(H,20,21)(H,22,23)/t12-,13+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | UPNZKJBKYMIUDF-BFHYXJOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCc1ccc(cc1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCc1ccc(cc1)N2[C@H](C[C@@H](N2)C(=O)O)C[C@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCc1ccc(cc1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N |
