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

• ChemBase ID: 202181
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C17H19NO6/c1-4-13(16(20)21)18-15(19)8-12-9(2)11-6-5-10(23-3)7-14(11)24-17(12)22/h5-7,13H,4,8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: WDOUZMRSHAVKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258091
• PubChem CID: 4402201

CALCULATED PROPERTIES

• Acid pKa: 3.3665295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.68858314
• LogD (pH = 7.4): -1.9801718
• Log P: 1.4309638
• Molar Refractivity: 84.7387 cm^3
• Polarizability: 32.9091 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