2-(benzylamino)propanoic acid

• ChemBase ID: 311817
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C(NCc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C10H13NO2/c1-8(10(12)13)11-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)
• InChIKey: RLIHXKPTGKETCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)propanoic acid
• IUPAC Traditional name: 2-(benzylamino)propanoic acid
• Synonyms: N-benzylalanine

Database IDs

• CAS Number: 40297-69-6
• MDL Number: MFCD00462699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.892723
• LogD (pH = 7.4): -0.89402825
• Log P: -0.89266676
• Molar Refractivity: 49.8845 cm^3
• Polarizability: 19.725994 Å^3
• Polar Surface Area: 49.33 Å^2