ML0
Summary
| Name: | 4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine |
| Synonyms: | (S)-2-Amino-3-(4-{2-amino-6-[(S)-1-(3'-fluoro-biphenyl-4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid |
| Formula: | C27 H22 F4 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 526.482 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1cccc(c1)c2ccc(cc2)C(Oc4nc(nc(c3ccc(cc3)CC(C(=O)O)N)c4)N)C(F)(F)F |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](Cc1ccc(cc1)c2cc(O[C@H](c3ccc(cc3)c4cccc(F)c4)C(F)(F)F)nc(N)n2)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](Cc1ccc(cc1)c2cc(O[CH](c3ccc(cc3)c4cccc(F)c4)C(F)(F)F)nc(N)n2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)F)c2ccc(cc2)[C@H](C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)F)c2ccc(cc2)C(C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C27H22F4N4O3/c28-20-3-1-2-19(13-20)16-8-10-18(11-9-16)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-6-4-15(5-7-17)12-21(32)25(36)37/h1-11,13-14,21,24H,12,32H2,(H,36,37)(H2,33,34,35)/t21-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | JZWUKILTKYJLCN-XUZZJYLKSA-N |
