(2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid

• ChemBase ID: 181301
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)c1ccccc1)OC(C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C27H23NO6/c1-17(26(30)28-23(27(31)32)14-18-8-4-2-5-9-18)33-20-12-13-21-22(19-10-6-3-7-11-19)16-25(29)34-24(21)15-20/h2-13,15-17,23H,14H2,1H3,(H,28,30)(H,31,32)/t17?,23-/m1/s1
• InChIKey: DPLGBTLDCZDSIR-IRCUZVAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164237211
• PubChem CID: 16395172

CALCULATED PROPERTIES

• Acid pKa: 3.4629161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1981452
• LogD (pH = 7.4): 0.8393076
• Log P: 4.225442
• Molar Refractivity: 134.0594 cm^3
• Polarizability: 48.32731 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds