(2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid

• ChemBase ID: 206274
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H25NO7/c1-10(2)6-14(19(23)24)21-18(22)8-13-11(3)12-7-16(26-4)17(27-5)9-15(12)28-20(13)25/h7,9-10,14H,6,8H2,1-5H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: QZGGKJAPPLBRQJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164262184
• PubChem CID: 1807313

CALCULATED PROPERTIES

• Acid pKa: 3.4239087
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.059816126
• LogD (pH = 7.4): -1.3918675
• Log P: 2.0048802
• Molar Refractivity: 100.3515 cm^3
• Polarizability: 39.116062 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds