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

• ChemBase ID: 35186
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: C(C(=O)O)C(c1ccc(OCc2ccccc2)cc1)N
• Canonical SMILES: NC(c1ccc(cc1)OCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H17NO3/c17-15(10-16(18)19)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,15H,10-11,17H2,(H,18,19)
• InChIKey: VODMAXQPPKRFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 330645-19-7
• MDL Number: MFCD02334719
• PubChem SID: 160998493
• PubChem CID: 563374

CALCULATED PROPERTIES

• Acid pKa: 3.5241697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17426482
• LogD (pH = 7.4): 0.17655571
• Log P: 0.17736672
• Molar Refractivity: 76.0614 cm^3
• Polarizability: 29.991495 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds