2-(2-phenylacetamido)propanoic acid

• ChemBase ID: 45707
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(NC(C(=O)O)C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)O)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C11H13NO3/c1-8(11(14)15)12-10(13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: FDWFFCURSPACFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylacetamido)propanoic acid
• IUPAC Traditional name: 2-(2-phenylacetamido)propanoic acid
• Synonyms: N-(2-Phenylacetyl)alanine

Database IDs

• MDL Number: MFCD00114554
• PubChem SID: 162050470
• PubChem CID: 564251

CALCULATED PROPERTIES

• Acid pKa: 4.0202465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41557807
• LogD (pH = 7.4): -2.0728667
• Log P: 1.074475
• Molar Refractivity: 54.663 cm^3
• Polarizability: 21.274513 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false