YFF

2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid

Created:2011-08-16
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count1
Bond Count43
Aromatic Bond Count6
2D diagram of YFF

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Chemical Component Summary

Name2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
Synonymso-F-amidine
Systematic Name (OpenEye OEToolkits)2-[[(2S)-1-azanyl-5-(2-fluoranylethanimidoylamino)-1-oxidanylidene-pentan-2-yl]carbamoyl]benzoic acid
FormulaC15 H19 F N4 O4
Molecular Weight338.334
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O
SMILESCACTVS3.370NC(=O)[CH](CCCNC(=N)CF)NC(=O)c1ccccc1C(O)=O
SMILESOpenEye OEToolkits1.7.2c1ccc(c(c1)C(=O)NC(CCCNC(=N)CF)C(=O)N)C(=O)O
Canonical SMILESCACTVS3.370 NC(=O)[C@H](CCCNC(=N)CF)NC(=O)c1ccccc1C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 [H]/N=C(/CF)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1C(=O)O
InChIInChI1.03 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
InChIKeyInChI1.03 HBEIARVCIYYMOR-NSHDSACASA-N

Related Resource References

Resource NameReference
PubChem 54756939
ChEMBL CHEMBL1962643