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

• ChemBase ID: 192472
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: c12c(CNC(C(=O)O)C(C)C)c(ccc1c(cc(=O)o2)CCCC)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)C(C)C)O
• InChI: InChI=1S/C19H25NO5/c1-4-5-6-12-9-16(22)25-18-13(12)7-8-15(21)14(18)10-20-17(11(2)3)19(23)24/h7-9,11,17,20-21H,4-6,10H2,1-3H3,(H,23,24)
• InChIKey: CBPWFNJOVAQVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248382
• PubChem CID: 6040496

CALCULATED PROPERTIES

• Acid pKa: 1.2700646
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1021011
• LogD (pH = 7.4): 0.29915583
• Log P: 1.1323652
• 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