A1LVC
Summary
| Name: | (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid |
| Formula: | C27 H29 F N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 464.529 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H29FN2O4/c1-4-34-23-6-5-15-29-22(23)16-19-9-13-20(14-10-19)24(28)26(31)30-25(18(3)27(32)33)21-11-7-17(2)8-12-21/h5-15,18,24-25H,4,16H2,1-3H3,(H,30,31)(H,32,33) |
| InChIKey | InChI | 1.06 | BFXQKBUFKIVUSI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cccnc1Cc2ccc(cc2)[C@H](F)C(=O)N[C@@H]([C@H](C)C(O)=O)c3ccc(C)cc3 |
| SMILES | CACTVS | 3.385 | CCOc1cccnc1Cc2ccc(cc2)[CH](F)C(=O)N[CH]([CH](C)C(O)=O)c3ccc(C)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1cccnc1Cc2ccc(cc2)[C@@H](C(=O)N[C@H](c3ccc(cc3)C)[C@@H](C)C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1cccnc1Cc2ccc(cc2)C(C(=O)NC(c3ccc(cc3)C)C(C)C(=O)O)F |
