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

• ChemBase ID: 204948
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H25NO6/c1-10(2)6-14(19(23)24)21-17(22)9-13-12(4)18-15(26-5)7-11(3)8-16(18)27-20(13)25/h7-8,10,14H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: OEPKVZWLXDZGPW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260858
• PubChem CID: 1771431

CALCULATED PROPERTIES

• Acid pKa: 3.3777695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5671541
• LogD (pH = 7.4): -0.73245573
• Log P: 2.675973
• Molar Refractivity: 98.9295 cm^3
• Polarizability: 38.329117 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds