2-acetamido-2-phenylacetic acid

• ChemBase ID: 101049
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(C(=O)O)(NC(=O)C)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)NC(=O)C
• InChI: InChI=1S/C10H11NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)
• InChIKey: VKDFZMMOLPIWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-2-phenylacetic acid
• IUPAC Traditional name: acetamido(phenyl)acetic acid
• Synonyms: 2-(acetylamino)-2-phenylacetic acid

Database IDs

• CAS Number: 15962-46-6
• MDL Number: MFCD00055924
• PubChem SID: 162087247
• PubChem CID: 85935

CALCULATED PROPERTIES

• Acid pKa: 3.8256416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0696349
• LogD (pH = 7.4): -2.6426194
• Log P: 0.6078004
• Molar Refractivity: 49.8051 cm^3
• Polarizability: 19.439037 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%