2-(N-phenylacetamido)acetic acid

• ChemBase ID: 113717
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N(C(=O)C)(CC(=O)O)c1ccccc1
• Canonical SMILES: CC(=O)N(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H11NO3/c1-8(12)11(7-10(13)14)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: SHXTZVXDUILKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-phenylacetamido)acetic acid
• IUPAC Traditional name: (N-phenylacetamido)acetic acid
• Synonyms: N-Acetyl-N-phenylglycine

Database IDs

• CAS Number: 579-98-6
• MDL Number: MFCD01234351
• PubChem SID: 162098559
• PubChem CID: 68483

CALCULATED PROPERTIES

• Acid pKa: 4.0222607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.935116
• LogD (pH = 7.4): -2.593157
• Log P: 0.5530056
• Molar Refractivity: 50.1215 cm^3
• Polarizability: 19.431173 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.899

Product Information

• Purity: 95+%