A1LVB
Summary
| Name: | (2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid |
| Formula: | C24 H26 Cl F N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 460.926 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H26ClFN2O4/c1-14-5-6-17(11-19(14)32-13-24(3,4)12-27)21(15(2)23(30)31)28-22(29)20(26)16-7-9-18(25)10-8-16/h5-11,15,20-21H,13H2,1-4H3,(H,28,29)(H,30,31) |
| InChIKey | InChI | 1.06 | GXGNPULBKHMWLA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([C@H](NC(=O)[C@@H](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]([CH](NC(=O)[CH](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1OCC(C)(C)C#N)[C@H]([C@@H](C)C(=O)O)NC(=O)[C@H](c2ccc(cc2)Cl)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1OCC(C)(C)C#N)C(C(C)C(=O)O)NC(=O)C(c2ccc(cc2)Cl)F |
