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

• ChemBase ID: 200198
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCC(=O)O
• InChI: InChI=1S/C15H15NO6/c1-8-10-3-2-9(17)6-12(10)22-15(21)11(8)7-13(18)16-5-4-14(19)20/h2-3,6,17H,4-5,7H2,1H3,(H,16,18)(H,19,20)
• InChIKey: ZNZRQBVPDCCSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256108
• PubChem CID: 5417174

CALCULATED PROPERTIES

• Acid pKa: 3.7864041
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2868177
• LogD (pH = 7.4): -2.9918332
• Log P: 0.4307958
• Molar Refractivity: 75.9379 cm^3
• Polarizability: 29.188131 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