(2R)-2-({[3-(4-fluorophenoxy)-7-hydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)-3-methylpentanoic acid

• ChemBase ID: 184292
• Molecular Formular: C22H22FNO6
• Molecular Mass: 415.4115832
• Monoisotopic Mass: 415.14311565
• SMILES: c12c(c(=O)c(co2)Oc2ccc(F)cc2)ccc(c1CN[C@@H](C(=O)O)C(CC)C)O
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1occ(c2=O)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C22H22FNO6/c1-3-12(2)19(22(27)28)24-10-16-17(25)9-8-15-20(26)18(11-29-21(15)16)30-14-6-4-13(23)5-7-14/h4-9,11-12,19,24-25H,3,10H2,1-2H3,(H,27,28)/t12?,19-/m1/s1
• InChIKey: NTUFBIUYCAKZSQ-FKWGRNQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[3-(4-fluorophenoxy)-7-hydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)-3-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-({[3-(4-fluorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methyl}amino)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164240202
• PubChem CID: 16395936

CALCULATED PROPERTIES

• Acid pKa: 1.1144867
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0443124
• LogD (pH = 7.4): -0.34527883
• Log P: 1.5247928
• Molar Refractivity: 107.1358 cm^3
• Polarizability: 41.138756 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds