S35
Summary
| Name: | (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid |
| Formula: | C26 H30 F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 483.532 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid |
| OpenEye OEToolkits | 1.9.2 | (3S)-3-[[5-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-1-(2-fluorophenyl)pyrazol-3-yl]carbonylamino]-3-(2-methylphenyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(c1ccccc1C)NC(=O)c3nn(c2c(F)cccc2)c(OCC(O)C(C)(C)C)c3 |
| InChI | InChI | 1.03 | InChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | PUJVTKSRQZHCAT-UGKGYDQZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F |
| SMILES | CACTVS | 3.385 | Cc1ccccc1[CH](CC(O)=O)NC(=O)c2cc(OC[CH](O)C(C)(C)C)n(n2)c3ccccc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OC[C@@H](C(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1ccccc1C(CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OCC(C(C)(C)C)O |
