(2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

• ChemBase ID: 291938
• Molecular Formular: C24H21Cl2NO5
• Molecular Mass: 474.33324
• Monoisotopic Mass: 473.07967814
• SMILES: COc1cccc(OC)c1c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
• Canonical SMILES: COc1cccc(c1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1c(Cl)cccc1Cl)OC
• InChI: InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
• InChIKey: DRSJLVGDSNWQBI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
• Synonyms: (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid

Database IDs

• CAS Number: 232271-19-1
• PubChem SID: 180677469
• PubChem CID: 9912743

CALCULATED PROPERTIES

• Acid pKa: 3.4344323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.235994
• LogD (pH = 7.4): 1.8966542
• Log P: 5.2906084
• Molar Refractivity: 122.9028 cm^3
• Polarizability: 48.560234 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%