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

• ChemBase ID: 183670
• Molecular Formular: C26H21NO6
• Molecular Mass: 443.44804
• Monoisotopic Mass: 443.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@@H](C(=O)O)Cc1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C26H21NO6/c28-24(27-22(26(30)31)13-17-7-3-1-4-8-17)16-32-19-11-12-20-21(18-9-5-2-6-10-18)15-25(29)33-23(20)14-19/h1-12,14-15,22H,13,16H2,(H,27,28)(H,30,31)/t22-/m1/s1
• InChIKey: GUXSBJFILJLILM-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239580
• PubChem CID: 1194305

CALCULATED PROPERTIES

• Acid pKa: 3.3935945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5629796
• LogD (pH = 7.4): 0.25215003
• Log P: 3.6566777
• Molar Refractivity: 129.5655 cm^3
• Polarizability: 46.488773 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