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

• ChemBase ID: 207401
• Molecular Formular: C19H23NO7
• Molecular Mass: 377.38842
• Monoisotopic Mass: 377.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO7/c1-9(2)15(18(22)23)20-14(21)8-12-10(3)11-6-7-13(25-4)17(26-5)16(11)27-19(12)24/h6-7,9,15H,8H2,1-5H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: RFXHICMBIWHFTG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263311
• PubChem CID: 1779662

CALCULATED PROPERTIES

• Acid pKa: 3.3624544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4851714
• LogD (pH = 7.4): -1.7738394
• Log P: 1.6382653
• Molar Refractivity: 95.6735 cm^3
• Polarizability: 37.289642 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds