3-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 199779
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-9-11-4-3-10(22-2)7-13(11)23-16(21)12(9)8-14(18)17-6-5-15(19)20/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: SAEJYJXOGKPKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164255689
• PubChem CID: 908264

CALCULATED PROPERTIES

• Acid pKa: 3.784205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1407635
• LogD (pH = 7.4): -2.6928756
• Log P: 0.57668984
• Molar Refractivity: 80.4202 cm^3
• Polarizability: 31.081434 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds