3-acetamido-3-(4-methoxynaphthalen-1-yl)propanoic acid

• ChemBase ID: 14048
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c12c(C(CC(=O)O)NC(=O)C)ccc(c1cccc2)OC
• Canonical SMILES: COc1ccc(c2c1cccc2)C(NC(=O)C)CC(=O)O
• InChI: InChI=1S/C16H17NO4/c1-10(18)17-14(9-16(19)20)12-7-8-15(21-2)13-6-4-3-5-11(12)13/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: RGBLFHRFSPONQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-3-(4-methoxynaphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 3-acetamido-3-(4-methoxynaphthalen-1-yl)propanoic acid
• Synonyms: 3-(Acetylamino)-3-(4-methoxy-1-naphthyl)-propanoic acid

Database IDs

• MDL Number: MFCD02222926
• PubChem SID: 160977355
• PubChem CID: 3124259

CALCULATED PROPERTIES

• Acid pKa: 4.407137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39942673
• LogD (pH = 7.4): -1.3580616
• Log P: 1.5244294
• Molar Refractivity: 77.3428 cm^3
• Polarizability: 31.269104 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false