2-[(4-acetamidophenyl)amino]acetic acid

• ChemBase ID: 59127
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(Nc1ccc(NCC(=O)O)cc1)C
• Canonical SMILES: OC(=O)CNc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H12N2O3/c1-7(13)12-9-4-2-8(3-5-9)11-6-10(14)15/h2-5,11H,6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: XOLVDWAUHOXWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-acetamidophenyl)amino]acetic acid
• IUPAC Traditional name: [(4-acetamidophenyl)amino]acetic acid
• Synonyms: N-[4-(Acetylamino)phenyl]glycine

Database IDs

• MDL Number: MFCD06849845
• PubChem SID: 162063890
• PubChem CID: 220767

CALCULATED PROPERTIES

• Acid pKa: 2.374791
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7361143
• LogD (pH = 7.4): -3.0730903
• Log P: -1.0962323
• Molar Refractivity: 57.1994 cm^3
• Polarizability: 20.59038 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false