3-(4-methoxyphenyl)-2,2-dimethyl-3-(phenylformamido)propanoic acid

• ChemBase ID: 77000
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: O(c1ccc(cc1)C(C(C(=O)O)(C)C)NC(=O)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(C(C(=O)O)(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H21NO4/c1-19(2,18(22)23)16(13-9-11-15(24-3)12-10-13)20-17(21)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,20,21)(H,22,23)
• InChIKey: NDMFNCYTXXYWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2,2-dimethyl-3-(phenylformamido)propanoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2,2-dimethyl-3-(phenylformamido)propanoic acid
• Synonyms: 3-(Benzoylamino)-2,2-dimethyl-3-(4-methoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD09998364
• PubChem SID: 162041899
• PubChem CID: 24274717

CALCULATED PROPERTIES

• Acid pKa: 4.1024675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0767221
• LogD (pH = 7.4): 0.39073026
• Log P: 3.4881277
• Molar Refractivity: 90.6386 cm^3
• Polarizability: 34.991024 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant