YFF
Summary
| Name: | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid |
| Synonyms: | o-F-amidine |
| Formula: | C15 H19 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 338.334 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid |
| OpenEye OEToolkits | 1.7.2 | 2-[[(2S)-1-azanyl-5-(2-fluoranylethanimidoylamino)-1-oxidanylidene-pentan-2-yl]carbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H19FN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | HBEIARVCIYYMOR-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)[C@H](CCCNC(=N)CF)NC(=O)c1ccccc1C(O)=O |
| SMILES | CACTVS | 3.370 | NC(=O)[CH](CCCNC(=N)CF)NC(=O)c1ccccc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(/CF)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(c(c1)C(=O)NC(CCCNC(=N)CF)C(=O)N)C(=O)O |
