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

• ChemBase ID: 193291
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: c12c(CNC(C(=O)O)C(CC)C)c(ccc1c(cc(=O)o2)CCC)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2CNC(C(CC)C)C(=O)O)O
• InChI: InChI=1S/C19H25NO5/c1-4-6-12-9-16(22)25-18-13(12)7-8-15(21)14(18)10-20-17(19(23)24)11(3)5-2/h7-9,11,17,20-21H,4-6,10H2,1-3H3,(H,23,24)
• InChIKey: QUNCZWVRGYTLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249201
• PubChem CID: 5934336

CALCULATED PROPERTIES

• Acid pKa: 1.3414161
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1021101
• LogD (pH = 7.4): 0.299231
• Log P: 1.1322552
• Molar Refractivity: 94.4366 cm^3
• Polarizability: 36.766495 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds