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

• ChemBase ID: 182937
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(=O)c2c(oc1C)c(CN[C@@H](C(=O)O)Cc1ccccc1)c(cc2)O)Oc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c1oc(C)c(c2=O)Oc1ccccc1
• InChI: InChI=1S/C26H23NO6/c1-16-24(33-18-10-6-3-7-11-18)23(29)19-12-13-22(28)20(25(19)32-16)15-27-21(26(30)31)14-17-8-4-2-5-9-17/h2-13,21,27-28H,14-15H2,1H3,(H,30,31)/t21-/m1/s1
• InChIKey: YNFWNDBWALDABO-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238847
• PubChem CID: 16395568

CALCULATED PROPERTIES

• Acid pKa: 1.1846197
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4222666
• LogD (pH = 7.4): 0.034450233
• Log P: 1.9078177
• Molar Refractivity: 123.7609 cm^3
• Polarizability: 47.31741 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds