2-amino-3-[4-(benzyloxy)phenyl]propanoic acid

• ChemBase ID: 34862
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: C(=O)(C(Cc1ccc(OCc2ccccc2)cc1)N)O
• Canonical SMILES: NC(C(=O)O)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)
• InChIKey: KAFHLONDOVSENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(benzyloxy)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[4-(benzyloxy)phenyl]propanoic acid
• Synonyms: 2-Amino-3-[4-(benzyloxy)phenyl]propanoic acid

Database IDs

• CAS Number: 16652-64-5
• MDL Number: MFCD00063072
• PubChem SID: 160998169
• PubChem CID: 86047

CALCULATED PROPERTIES

• Acid pKa: 1.9508076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38191238
• LogD (pH = 7.4): 0.3785746
• Log P: 0.3818868
• Molar Refractivity: 76.1921 cm^3
• Polarizability: 29.993883 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false