A1AI9
Summary
| Name: | (3R)-3-[4-(cyclopropylcarbamamido)benzamido]-3-[3-(difluoromethyl)phenyl]propanoic acid |
| Formula: | C21 H21 F2 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 417.406 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-[4-(cyclopropylcarbamamido)benzamido]-3-[3-(difluoromethyl)phenyl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[3-[bis(fluoranyl)methyl]phenyl]-3-[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)C(=O)NC(CC(=O)O)c1cccc(c1)C(F)F)NC1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C21H21F2N3O4/c22-19(23)14-3-1-2-13(10-14)17(11-18(27)28)26-20(29)12-4-6-15(7-5-12)24-21(30)25-16-8-9-16/h1-7,10,16-17,19H,8-9,11H2,(H,26,29)(H,27,28)(H2,24,25,30)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | VCEKLDMXZWNVBN-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c3cccc(c3)C(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c3cccc(c3)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)F)[C@H](CC(=O)O)NC(=O)c2ccc(cc2)NC(=O)NC3CC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(F)F)C(CC(=O)O)NC(=O)c2ccc(cc2)NC(=O)NC3CC3 |
