5-methoxy-5-oxo-2-[(4-phenylphenyl)formamido]pentanoic acid

• ChemBase ID: 117466
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)OC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H19NO5/c1-25-17(21)12-11-16(19(23)24)20-18(22)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: UVWBPZKTWPDCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-5-oxo-2-[(4-phenylphenyl)formamido]pentanoic acid
• IUPAC Traditional name: 5-methoxy-5-oxo-2-[(4-phenylphenyl)formamido]pentanoic acid
• Synonyms: 2-[(Biphenyl-4-carbonyl)-amino]-pentanedioic acid 5-methyl ester

Database IDs

• MDL Number: MFCD16653156
• PubChem SID: 162102516
• PubChem CID: 45496562

CALCULATED PROPERTIES

• Acid pKa: 3.6442916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68165195
• LogD (pH = 7.4): -0.7927927
• Log P: 2.5342784
• Molar Refractivity: 91.3073 cm^3
• Polarizability: 36.42877 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.09

Product Information

• Purity: 95+%