346
Summary
| Name: | (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID |
| Synonyms: | (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACID |
| Formula: | C21 H24 F N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 417.431 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-[(4-carbamimidoylphenyl)amino]{5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yloxy]phenyl}ethanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[(4-carbamimidoylphenyl)amino]-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxy-phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(c2c(F)c(OC1CCOC1)cc(OCC)c2)Nc3ccc(C(=[N@H])N)cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc3ccc(cc3)C(N)=N)C(O)=O |
| SMILES | CACTVS | 3.341 | CCOc1cc(O[CH]2CCOC2)c(F)c(c1)[CH](Nc3ccc(cc3)C(N)=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)O[C@@H]3CCOC3)OCC)C(=O)O)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)NC(c2cc(cc(c2F)OC3CCOC3)OCC)C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | PGYOHIAQCFZQDK-AUUYWEPGSA-N |
