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

• ChemBase ID: 200697
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-9-11-3-2-10(18)8-13(11)23-16(22)12(9)4-5-14(19)17-7-6-15(20)21/h2-3,8,18H,4-7H2,1H3,(H,17,19)(H,20,21)
• InChIKey: LKSLCKHDOPWGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256607
• PubChem CID: 5915740

CALCULATED PROPERTIES

• Acid pKa: 3.8332167
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.79700726
• LogD (pH = 7.4): -2.522802
• Log P: 0.8753644
• Molar Refractivity: 80.5389 cm^3
• Polarizability: 31.01355 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds