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

• ChemBase ID: 212121
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C(C(=O)O)C(c1ccc(cc1)CCC(C)C)N
• Canonical SMILES: CC(CCc1ccc(cc1)C(CC(=O)O)N)C
• InChI: InChI=1S/C14H21NO2/c1-10(2)3-4-11-5-7-12(8-6-11)13(15)9-14(16)17/h5-8,10,13H,3-4,9,15H2,1-2H3,(H,16,17)
• InChIKey: FDBAPXYVXNECEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(3-methylbutyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[4-(3-methylbutyl)phenyl]propanoic acid

Database IDs

• PubChem SID: 164268031
• PubChem CID: 4270179

CALCULATED PROPERTIES

• Acid pKa: 3.999475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.73434883
• LogD (pH = 7.4): 0.744076
• Log P: 0.74466044
• Molar Refractivity: 68.3784 cm^3
• Polarizability: 27.016518 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds