(2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid

• ChemBase ID: 204748
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H25NO7/c1-10(2)6-14(19(23)24)21-17(22)9-13-11(3)18-15(27-5)7-12(26-4)8-16(18)28-20(13)25/h7-8,10,14H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: WXVNYNFKVUXYOT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164260658
• PubChem CID: 1770237

CALCULATED PROPERTIES

• Acid pKa: 3.2907636
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.18673943
• LogD (pH = 7.4): -1.423161
• Log P: 2.0048802
• Molar Refractivity: 100.3515 cm^3
• Polarizability: 39.116787 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