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

• ChemBase ID: 184165
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12c(CNC(C(=O)O)CC(C)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CC(CC(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C22H23NO5/c1-13(2)10-18(22(26)27)23-12-17-19(24)9-8-15-16(11-20(25)28-21(15)17)14-6-4-3-5-7-14/h3-9,11,13,18,23-24H,10,12H2,1-2H3,(H,26,27)
• InChIKey: KKAMOXGUTPOGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240075
• PubChem CID: 5796946

CALCULATED PROPERTIES

• Acid pKa: 1.2497302
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.263416
• LogD (pH = 7.4): 0.40755662
• Log P: 1.2989358
• Molar Refractivity: 114.5823 cm^3
• Polarizability: 40.814075 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds