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

• ChemBase ID: 213192
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(C(=O)O)C(c1ccc(cc1)CC(C)C)N
• Canonical SMILES: CC(Cc1ccc(cc1)C(CC(=O)O)N)C
• InChI: InChI=1S/C13H19NO2/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)
• InChIKey: XGEJDTHTIFGUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269102
• PubChem CID: 3709491

CALCULATED PROPERTIES

• Acid pKa: 3.8340003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2932136
• LogD (pH = 7.4): 0.2994827
• Log P: 0.30013767
• Molar Refractivity: 63.7774 cm^3
• Polarizability: 25.173128 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds