2-amino-2-(4-tert-butylphenyl)acetic acid

• ChemBase ID: 813146
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(C(=O)O)(c1ccc(cc1)C(C)(C)C)N
• Canonical SMILES: NC(c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h4-7,10H,13H2,1-3H3,(H,14,15)
• InChIKey: HSRNMXQOQUQCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-tert-butylphenyl)acetic acid
• IUPAC Traditional name: amino(4-tert-butylphenyl)acetic acid
• Synonyms: AMINO(4-TERT-BUTYLPHENYL)ACETIC ACID

Database IDs

• CAS Number: 299165-27-8

CALCULATED PROPERTIES

• Acid pKa: 2.5126805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.074314125
• LogD (pH = 7.4): 0.061162487
• Log P: 0.074189186
• Molar Refractivity: 59.0272 cm^3
• Polarizability: 23.327717 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%