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

• ChemBase ID: 251223
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(C(NC(=O)C)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C12H15NO3/c1-8-3-5-10(6-4-8)11(7-12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: CZHBKBNENRJYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886363-72-0
• MDL Number: MFCD07784005
• PubChem SID: 164307133
• PubChem CID: 16226846

CALCULATED PROPERTIES

• Acid pKa: 4.5481873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20937742
• LogD (pH = 7.4): -1.5635716
• Log P: 1.2060454
• Molar Refractivity: 59.4706 cm^3
• Polarizability: 23.032423 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%