(2S)-2-amino-3-(4-tert-butylphenyl)propanoic acid

• ChemBase ID: 77386
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H19NO2/c1-13(2,3)10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1
• InChIKey: CSJZKSXYLTYFPU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-tert-butylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-tert-butylphenyl)propanoic acid
• Synonyms: 4-tert-Butyl-D-phenylalanine

Database IDs

• CAS Number: 274262-82-7
• MDL Number: MFCD02259529
• PubChem SID: 162042259
• PubChem CID: 2761795

CALCULATED PROPERTIES

• Acid pKa: 2.6940186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36075482
• LogD (pH = 7.4): 0.35779703
• Log P: 0.36104277
• Molar Refractivity: 63.7822 cm^3
• Polarizability: 25.174187 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant