3-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 206846
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-8-5-11(18)15-9(2)10(16(22)23-12(15)6-8)7-13(19)17-4-3-14(20)21/h5-6,18H,3-4,7H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: NDNOYMXWOUXPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164262756
• PubChem CID: 5898270

CALCULATED PROPERTIES

• Acid pKa: 3.700927
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.85661554
• LogD (pH = 7.4): -2.5490766
• Log P: 0.94421715
• Molar Refractivity: 80.9791 cm^3
• Polarizability: 30.942556 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds