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

• ChemBase ID: 205595
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C(=O)O)CC)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C17H19NO6/c1-4-11(16(21)22)18-14(20)7-10-9(3)15-12(19)5-8(2)6-13(15)24-17(10)23/h5-6,11,19H,4,7H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: ONHYJFDFHCXDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261505
• PubChem CID: 5905785

CALCULATED PROPERTIES

• Acid pKa: 3.2301557
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4533812
• LogD (pH = 7.4): -1.8297037
• Log P: 1.7984911
• Molar Refractivity: 85.2976 cm^3
• Polarizability: 32.769474 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