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

• ChemBase ID: 192574
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: c12c(CNC(C(=O)O)CC(C)C)c(ccc1c(cc(=O)o2)CCC)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)CC(C)C)O
• InChI: InChI=1S/C19H25NO5/c1-4-5-12-9-17(22)25-18-13(12)6-7-16(21)14(18)10-20-15(19(23)24)8-11(2)3/h6-7,9,11,15,20-21H,4-5,8,10H2,1-3H3,(H,23,24)
• InChIKey: IQZDVXSHBFSQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248484
• PubChem CID: 5919938

CALCULATED PROPERTIES

• Acid pKa: 1.3469032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0241691
• LogD (pH = 7.4): 0.22119516
• Log P: 1.0543067
• Molar Refractivity: 94.5136 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