rac-(2R)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid

• ChemBase ID: 812368
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N[C@@H](Cc1c(cc(cc1C)C)C)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1
• InChIKey: CRNOZLNQYAUXRK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rac-(2R)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid
• IUPAC Traditional name: rac-(2R)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid
• Synonyms: DL-2,4,6-TRIMETHYLPHENYLALANINE

Database IDs

• CAS Number: 76932-42-8

CALCULATED PROPERTIES

• Acid pKa: 2.7573225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35598776
• LogD (pH = 7.4): 0.35333773
• Log P: 0.3563422
• Molar Refractivity: 60.2399 cm^3
• Polarizability: 23.179085 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%