A1E43
Summary
| Name: | (2~{S})-2-[[3-[[2-chloranyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]carbonylamino]propanoic acid |
| Formula: | C18 H15 Cl F3 N O4 |
| Formal charge: | 0 |
| Formula weight: | 401.764 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[3-[[2-chloranyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H15ClF3NO4/c1-10(17(25)26)23-16(24)12-4-2-3-11(7-12)9-27-15-6-5-13(8-14(15)19)18(20,21)22/h2-8,10H,9H2,1H3,(H,23,24)(H,25,26)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | SJHHZIPCIDRJQR-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)c1cccc(COc2ccc(cc2Cl)C(F)(F)F)c1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1cccc(COc2ccc(cc2Cl)C(F)(F)F)c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)O)NC(=O)c1cccc(c1)COc2ccc(cc2Cl)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)O)NC(=O)c1cccc(c1)COc2ccc(cc2Cl)C(F)(F)F |
