2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase ID: 206991
• Molecular Formular: C18H21NO7
• Molecular Mass: 363.36184
• Monoisotopic Mass: 363.13180202
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C18H21NO7/c1-5-12(17(21)22)19-14(20)8-11-9(2)10-6-7-13(24-3)16(25-4)15(10)26-18(11)23/h6-7,12H,5,8H2,1-4H3,(H,19,20)(H,21,22)
• InChIKey: LLHQMLKRKYAEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: 2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164262901
• PubChem CID: 3748259

CALCULATED PROPERTIES

• Acid pKa: 3.2846253
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9241461
• LogD (pH = 7.4): -2.15602
• Log P: 1.2732924
• Molar Refractivity: 91.2019 cm^3
• Polarizability: 35.462364 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds