(2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 184849
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@@H](C(=O)O)CCCC)cc2)c1ccccc1
• Canonical SMILES: CCCC[C@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-2-3-9-19(23(27)28)24-21(25)14-29-16-10-11-17-18(15-7-5-4-6-8-15)13-22(26)30-20(17)12-16/h4-8,10-13,19H,2-3,9,14H2,1H3,(H,24,25)(H,27,28)/t19-/m1/s1
• InChIKey: HTEVFCYEUZCTAQ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164240759
• PubChem CID: 1788078

CALCULATED PROPERTIES

• Acid pKa: 3.4066968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3308423
• LogD (pH = 7.4): 0.010796609
• Log P: 3.412011
• Molar Refractivity: 118.6725 cm^3
• Polarizability: 42.435963 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds