(2S)-5-carbamimidamido-2-{[3-(4-fluorophenyl)-7-hydroxy-4-oxo-4H-chromen-2-yl]formamido}pentanoic acid

• ChemBase ID: 186063
• Molecular Formular: C22H21FN4O6
• Molecular Mass: 456.4237432
• Monoisotopic Mass: 456.14451263
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccc(cc1)F)C(=O)N[C@H](C(=O)O)CCCNC(=N)N
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)c1oc2cc(O)ccc2c(=O)c1c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4O6/c23-12-5-3-11(4-6-12)17-18(29)14-8-7-13(28)10-16(14)33-19(17)20(30)27-15(21(31)32)2-1-9-26-22(24)25/h3-8,10,15,28H,1-2,9H2,(H,27,30)(H,31,32)(H4,24,25,26)/t15-/m0/s1
• InChIKey: IGUYXYURIISSQA-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-{[3-(4-fluorophenyl)-7-hydroxy-4-oxo-4H-chromen-2-yl]formamido}pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-{[3-(4-fluorophenyl)-7-hydroxy-4-oxochromen-2-yl]formamido}pentanoic acid

Database IDs

• PubChem SID: 164241973
• PubChem CID: 6851122

CALCULATED PROPERTIES

• Acid pKa: 2.8022168
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.33325353
• LogD (pH = 7.4): -1.2693231
• Log P: -0.3028601
• Molar Refractivity: 125.966 cm^3
• Polarizability: 43.312675 Å^3
• Polar Surface Area: 174.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-Isomer
• Classification: Rare Derivatives of Natural Compounds