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

• ChemBase ID: 193153
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 361.18892297
• SMILES: c12c(CNC(C(=O)O)C(CC)C)c(ccc1c(cc(=O)o2)CCCC)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2CNC(C(CC)C)C(=O)O)O
• InChI: InChI=1S/C20H27NO5/c1-4-6-7-13-10-17(23)26-19-14(13)8-9-16(22)15(19)11-21-18(20(24)25)12(3)5-2/h8-10,12,18,21-22H,4-7,11H2,1-3H3,(H,24,25)
• InChIKey: DGCSYLIWTOPBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249063
• PubChem CID: 6295769

CALCULATED PROPERTIES

• Acid pKa: 1.3414128
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5466765
• LogD (pH = 7.4): 0.7437728
• Log P: 1.5768237
• Molar Refractivity: 99.0376 cm^3
• Polarizability: 38.60365 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds