MQ4
概要
| 表記: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid |
| 組成式: | C9 H10 F3 N O3 |
| 電荷: | 0 |
| 化学式量: | 237.176 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 | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S})-3-azanyl-4-[(2~{S})-1,1,1-tris(fluoranyl)-3-oxidanylidene-propan-2-yl]cyclopent-3-ene-1-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 | C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1 |
| InChIKey | InChI | 1.03 | FRXHJQNUUVTCON-UJURSFKZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | NC1=C(C[CH](C1)C(O)=O)[CH](C=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H](CC(=C1[C@@H](C=O)C(F)(F)F)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(CC(=C1C(C=O)C(F)(F)F)N)C(=O)O |
