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

• ChemBase ID: 207162
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H25NO7/c1-10(2)8-14(19(23)24)21-16(22)9-13-11(3)12-6-7-15(26-4)18(27-5)17(12)28-20(13)25/h6-7,10,14H,8-9H2,1-5H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: HLNNJNCSSHDMOZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263072
• PubChem CID: 1778235

CALCULATED PROPERTIES

• Acid pKa: 3.4406452
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.043780066
• LogD (pH = 7.4): -1.3873979
• Log P: 2.0048802
• Molar Refractivity: 100.3515 cm^3
• Polarizability: 39.118435 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