2-acetamido-2-(4-methoxyphenyl)acetic acid

• ChemBase ID: 801188
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(C(=O)O)(c1ccc(cc1)OC)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)C(C(=O)O)NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(14)15)8-3-5-9(16-2)6-4-8/h3-6,10H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: KAGSUJOTNBINKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-2-(4-methoxyphenyl)acetic acid
• IUPAC Traditional name: acetamido(4-methoxyphenyl)acetic acid
• Synonyms: (ACETYLAMINO)(4-METHOXYPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5500898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.493342
• LogD (pH = 7.4): -2.9096844
• Log P: 0.45012918
• Molar Refractivity: 56.2683 cm^3
• Polarizability: 21.9851 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%