2-(N-methyl-2-phenylacetamido)acetic acid

• ChemBase ID: 45712
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(N(CC(=O)O)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)Cc1ccccc1)CC(=O)O
• InChI: InChI=1S/C11H13NO3/c1-12(8-11(14)15)10(13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,15)
• InChIKey: BJGKAXRKVQCKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl-2-phenylacetamido)acetic acid
• IUPAC Traditional name: (N-methyl-2-phenylacetamido)acetic acid
• Synonyms: 2-[Methyl(2-phenylacetyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09804393
• PubChem SID: 162050475
• PubChem CID: 241590

CALCULATED PROPERTIES

• Acid pKa: 4.062384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7203008
• LogD (pH = 7.4): -2.3928156
• Log P: 0.7293869
• Molar Refractivity: 55.0658 cm^3
• Polarizability: 21.274511 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false