(2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid

• ChemBase ID: 797256
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: C(=O)([C@H](C(c1ccccc1)(c1ccccc1)OC)Oc1nc(cc(n1)C)C)O
• Canonical SMILES: COC([C@@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
• InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
• IUPAC Traditional name: ambrisentan
• Synonyms: (S)-2-(4,6-DiMethylpyriMidin-2-yloxy)-3-Methoxy-3,3-diphenylpropanoic acid

Database IDs

• CAS Number: 177036-94-1

CALCULATED PROPERTIES

• Acid pKa: 3.5927522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7895693
• LogD (pH = 7.4): 0.39863935
• Log P: 3.4995804
• Molar Refractivity: 104.1739 cm^3
• Polarizability: 40.49894 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%