2-({[2,6-dihydroxy-3-(2-phenoxyacetyl)phenyl]methyl}amino)-3-phenylpropanoic acid

• ChemBase ID: 185261
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(c(c(C(=O)COc2ccccc2)ccc1O)O)CNC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NCc1c(O)ccc(c1O)C(=O)COc1ccccc1
• InChI: InChI=1S/C24H23NO6/c26-21-12-11-18(22(27)15-31-17-9-5-2-6-10-17)23(28)19(21)14-25-20(24(29)30)13-16-7-3-1-4-8-16/h1-12,20,25-26,28H,13-15H2,(H,29,30)
• InChIKey: XBIJTXYSKHNOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2,6-dihydroxy-3-(2-phenoxyacetyl)phenyl]methyl}amino)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-({[2,6-dihydroxy-3-(2-phenoxyacetyl)phenyl]methyl}amino)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164241171
• PubChem CID: 2834607

CALCULATED PROPERTIES

• Acid pKa: 1.2068229
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.8504817
• LogD (pH = 7.4): 1.0663558
• Log P: 1.8790854
• Molar Refractivity: 114.8302 cm^3
• Polarizability: 44.54469 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Derivatives & analogs of Natural Compounds