3-amino-2-[(4-tert-butylphenyl)methyl]propanoic acid

• ChemBase ID: 809801
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C(=O)(C(Cc1ccc(cc1)C(C)(C)C)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H21NO2/c1-14(2,3)12-6-4-10(5-7-12)8-11(9-15)13(16)17/h4-7,11H,8-9,15H2,1-3H3,(H,16,17)
• InChIKey: FYGHTYXZPMGFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-tert-butylphenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(4-tert-butylphenyl)methyl]propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(4-TERT-BUTYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 910443-80-0

CALCULATED PROPERTIES

• Acid pKa: 4.2929616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47197288
• LogD (pH = 7.4): 0.4925914
• Log P: 0.49259898
• Molar Refractivity: 68.6392 cm^3
• Polarizability: 27.017612 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%