(2S)-2-amino-4-(4-tert-butylphenyl)butanoic acid

• ChemBase ID: 809433
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C(=O)([C@H](CCc1ccc(cc1)C(C)(C)C)N)O
• Canonical SMILES: N[C@H](C(=O)O)CCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H21NO2/c1-14(2,3)11-7-4-10(5-8-11)6-9-12(15)13(16)17/h4-5,7-8,12H,6,9,15H2,1-3H3,(H,16,17)/t12-/m0/s1
• InChIKey: OULGJNVWQHMXSY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(4-tert-butylphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(4-tert-butylphenyl)butanoic acid
• Synonyms: (S)-2-AMINO-4-(4-TERT-BUTYL-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 368875-98-3

CALCULATED PROPERTIES

• Acid pKa: 2.1110547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8047596
• LogD (pH = 7.4): 0.8018178
• Log P: 0.8047749
• Molar Refractivity: 68.3832 cm^3
• Polarizability: 27.017721 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%