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

• ChemBase ID: 183474
• Molecular Formular: C24H25FN4O6
• Molecular Mass: 484.4769032
• Monoisotopic Mass: 484.17581276
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@H](C(=O)O)CCCNC(=N)N)cc2)c1ccc(cc1)F
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H25FN4O6/c1-13-21(14-4-6-15(25)7-5-14)22(31)17-9-8-16(11-19(17)35-13)34-12-20(30)29-18(23(32)33)3-2-10-28-24(26)27/h4-9,11,18H,2-3,10,12H2,1H3,(H,29,30)(H,32,33)(H4,26,27,28)/t18-/m0/s1
• InChIKey: XQBCHNNUNJCZAU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239384
• PubChem CID: 1770802

CALCULATED PROPERTIES

• Acid pKa: 2.9882998
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.090138696
• LogD (pH = 7.4): -0.08905425
• Log P: -0.089073144
• Molar Refractivity: 135.0467 cm^3
• Polarizability: 47.0328 Å^3
• Polar Surface Area: 163.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *D-isomer
• Classification: Rare Derivatives of Natural Compounds