3-acetamido-3-(4-methoxyphenyl)propanoic acid

• ChemBase ID: 251233
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(C(NC(=O)C)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)C)CC(=O)O
• InChI: InChI=1S/C12H15NO4/c1-8(14)13-11(7-12(15)16)9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: PJJWOHFAWCCPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-acetamido-3-(4-methoxyphenyl)propanoic acid
• Synonyms: 3-(acetylamino)-3-(4-methoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD00186488
• PubChem SID: 164307143
• PubChem CID: 4056755

CALCULATED PROPERTIES

• Acid pKa: 4.1716614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8105909
• LogD (pH = 7.4): -2.517586
• Log P: 0.5349527
• Molar Refractivity: 60.8926 cm^3
• Polarizability: 23.81556 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.624

Product Information

• Purity: 95%