3-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 199318
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NCCC(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C20H25NO6/c1-4-5-6-14-11-18(24)27-19-12(2)16(8-7-15(14)19)26-13(3)20(25)21-10-9-17(22)23/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: UNCCPQVPAPFZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255228
• PubChem CID: 3678617

CALCULATED PROPERTIES

• Acid pKa: 3.7243707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1754262
• LogD (pH = 7.4): -0.34480274
• Log P: 2.9506874
• Molar Refractivity: 99.2194 cm^3
• Polarizability: 38.328587 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds