(2R)-3-(3,4-dimethylphenyl)-2-acetamidopropanoic acid

• ChemBase ID: 73470
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: O=C([C@@H](Cc1cc(c(cc1)C)C)NC(=O)C)O
• Canonical SMILES: CC(=O)N[C@@H](C(=O)O)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C13H17NO3/c1-8-4-5-11(6-9(8)2)7-12(13(16)17)14-10(3)15/h4-6,12H,7H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1
• InChIKey: GVNSHLZYIVHHJW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(3,4-dimethylphenyl)-2-acetamidopropanoic acid
• IUPAC Traditional name: (2R)-3-(3,4-dimethylphenyl)-2-acetamidopropanoic acid
• Synonyms: (S)-N-acetyl-3,4-dimethylphenylalanine; N-Acetyl-3,4-dimethyl-L-phenylalanine

Database IDs

• MDL Number: MFCD03094601
• PubChem SID: 162038389
• PubChem CID: 2735243

CALCULATED PROPERTIES

• Acid pKa: 4.213523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6174077
• LogD (pH = 7.4): -1.1009059
• Log P: 1.9233044
• Molar Refractivity: 64.6425 cm^3
• Polarizability: 24.794975 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C

Safety Information

• Storage Warning: Irritant