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

• ChemBase ID: 206201
• Molecular Formular: C19H23NO7
• Molecular Mass: 377.38842
• Monoisotopic Mass: 377.14745208
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO7/c1-9(2)17(18(22)23)20-16(21)7-12-10(3)11-6-14(25-4)15(26-5)8-13(11)27-19(12)24/h6,8-9,17H,7H2,1-5H3,(H,20,21)(H,22,23)/t17-/m0/s1
• InChIKey: GTJWHSANWCNAMJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262111
• PubChem CID: 1807094

CALCULATED PROPERTIES

• Acid pKa: 3.3450418
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.501769
• LogD (pH = 7.4): -1.7778997
• Log P: 1.6382653
• Molar Refractivity: 95.6735 cm^3
• Polarizability: 37.287277 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