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

• ChemBase ID: 181972
• 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)CC(C)C)cc2)c1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C23H23NO6/c1-14(2)10-19(23(27)28)24-21(25)13-29-16-8-9-17-18(15-6-4-3-5-7-15)12-22(26)30-20(17)11-16/h3-9,11-12,14,19H,10,13H2,1-2H3,(H,24,25)(H,27,28)/t19-/m1/s1
• InChIKey: NXIQQCXHXSVYNY-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237882
• PubChem CID: 7075260

CALCULATED PROPERTIES

• Acid pKa: 3.4065597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1731615
• LogD (pH = 7.4): -0.14678806
• Log P: 3.2544613
• Molar Refractivity: 118.6201 cm^3
• Polarizability: 42.435963 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds