2-acetamido-3-(2-methoxyphenyl)propanoic acid

• ChemBase ID: 801189
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(C(Cc1c(cccc1)OC)NC(=O)C)O
• Canonical SMILES: COc1ccccc1CC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C12H15NO4/c1-8(14)13-10(12(15)16)7-9-5-3-4-6-11(9)17-2/h3-6,10H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: HIIMEBOPSYIMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-(2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-acetamido-3-(2-methoxyphenyl)propanoic acid
• Synonyms: 2-(ACETYLAMINO)-3-(2-METHOXYPHENYL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7474766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0141467
• LogD (pH = 7.4): -2.546928
• Log P: 0.7387904
• Molar Refractivity: 61.0233 cm^3
• Polarizability: 23.81807 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%