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

• ChemBase ID: 35162
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: C(C(=O)O)C(c1cc(OCc2ccccc2)ccc1)N
• Canonical SMILES: OC(=O)CC(c1cccc(c1)OCc1ccccc1)N
• InChI: InChI=1S/C16H17NO3/c17-15(10-16(18)19)13-7-4-8-14(9-13)20-11-12-5-2-1-3-6-12/h1-9,15H,10-11,17H2,(H,18,19)
• InChIKey: WEVLKELFUCFYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02653340
• PubChem SID: 160998469
• PubChem CID: 3239719

CALCULATED PROPERTIES

• Acid pKa: 3.473221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17468213
• LogD (pH = 7.4): 0.17631204
• Log P: 0.17728269
• Molar Refractivity: 76.0614 cm^3
• Polarizability: 29.99153 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