K55
Summary
| Name: | (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid |
| Synonyms: | (S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]benzyl} butyric acid |
| Formula: | C24 H27 F4 N O4 |
| Formal charge: | 0 |
| Formula weight: | 469.469 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OCCCC)CC(C(=O)O)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F |
| SMILES | CACTVS | 3.341 | CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)C[C@H](CC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)CC(CC)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | AJSFKATVCYWKJN-INIZCTEOSA-N |
