2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 183468
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c12c(CNC(C(=O)O)Cc3ccccc3)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(CNC(C(=O)O)Cc1ccccc1)c(cc2)O
• InChI: InChI=1S/C25H21NO5/c27-22-12-11-18-19(17-9-5-2-6-10-17)14-23(28)31-24(18)20(22)15-26-21(25(29)30)13-16-7-3-1-4-8-16/h1-12,14,21,26-27H,13,15H2,(H,29,30)
• InChIKey: LBUXRSIZBJQCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164239378
• PubChem CID: 5466062

CALCULATED PROPERTIES

• Acid pKa: 1.2374135
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6656412
• LogD (pH = 7.4): 0.8096623
• Log P: 1.7011815
• Molar Refractivity: 125.5277 cm^3
• Polarizability: 44.878437 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds