(2R)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

• ChemBase ID: 198704
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@@H](C(=O)O)CC(C)C)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C24H33NO6/c1-5-6-7-8-9-19-16(4)18-11-10-17(13-21(18)31-24(19)29)30-14-22(26)25-20(23(27)28)12-15(2)3/h10-11,13,15,20H,5-9,12,14H2,1-4H3,(H,25,26)(H,27,28)/t20-/m1/s1
• InChIKey: APBCLCVESHCFRS-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164254614
• PubChem CID: 16399231

CALCULATED PROPERTIES

• Acid pKa: 3.4197023
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6703293
• LogD (pH = 7.4): 1.3411995
• Log P: 4.7390513
• Molar Refractivity: 116.7115 cm^3
• Polarizability: 45.739685 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds