(3S)-3-amino-3-(4-tert-butylphenyl)propanoic acid

• ChemBase ID: 810298
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(C[C@@H](c1ccc(cc1)C(C)(C)C)N)O
• Canonical SMILES: N[C@H](c1ccc(cc1)C(C)(C)C)CC(=O)O
• InChI: InChI=1S/C13H19NO2/c1-13(2,3)10-6-4-9(5-7-10)11(14)8-12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1
• InChIKey: QVTSIUCKEVJNGO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-tert-butylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(4-tert-butylphenyl)propanoic acid
• Synonyms: (3S)-3-AMINO-3-[4-(TERT-BUTYL)PHENYL]PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.267158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13622509
• LogD (pH = 7.4): 0.1550268
• Log P: 0.15544182
• Molar Refractivity: 63.6515 cm^3
• Polarizability: 25.171791 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%