3-amino-3-(4-butoxyphenyl)butanoic acid

• ChemBase ID: 182367
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(C(c1ccc(cc1)OCCCC)(N)C)C(=O)O
• Canonical SMILES: CCCCOc1ccc(cc1)C(CC(=O)O)(N)C
• InChI: InChI=1S/C14H21NO3/c1-3-4-9-18-12-7-5-11(6-8-12)14(2,15)10-13(16)17/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)
• InChIKey: FQKDURCKXYFUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-butoxyphenyl)butanoic acid
• IUPAC Traditional name: 3-amino-3-(4-butoxyphenyl)butanoic acid

Database IDs

• PubChem SID: 164238277
• PubChem CID: 4658745

CALCULATED PROPERTIES

• Acid pKa: 3.5900295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.053633224
• LogD (pH = 7.4): 0.057146758
• Log P: 0.057571772
• Molar Refractivity: 69.9606 cm^3
• Polarizability: 27.767828 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds