(2S)-2-amino-4-(2,4,6-trimethylphenyl)butanoic acid

• ChemBase ID: 809702
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)([C@H](CCc1c(cc(cc1C)C)C)N)O
• Canonical SMILES: N[C@H](C(=O)O)CCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C13H19NO2/c1-8-6-9(2)11(10(3)7-8)4-5-12(14)13(15)16/h6-7,12H,4-5,14H2,1-3H3,(H,15,16)/t12-/m0/s1
• InChIKey: UHZYSCIIIYEXIE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(2,4,6-trimethylphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(2,4,6-trimethylphenyl)butanoic acid
• Synonyms: (S)-2-AMINO-4-(2,4,6-TRIMETHYL-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.8062606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8005355
• LogD (pH = 7.4): 0.7981682
• Log P: 0.8009488
• Molar Refractivity: 64.8409 cm^3
• Polarizability: 25.021498 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%