2-amino-3-(3-methoxyphenyl)-2-methylpropanoic acid

• ChemBase ID: 134294
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: CC(Cc1cccc(c1)OC)(C(=O)O)N
• Canonical SMILES: COc1cccc(c1)CC(C(=O)O)(N)C
• InChI: InChI=1S/C11H15NO3/c1-11(12,10(13)14)7-8-4-3-5-9(6-8)15-2/h3-6H,7,12H2,1-2H3,(H,13,14)
• InChIKey: TYHSKOHNTPEOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-methoxyphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-amino-3-(3-methoxyphenyl)-2-methylpropanoic acid
• Synonyms: α-Methyl-m-methoxy-DL-phenylalanine

Database IDs

• CAS Number: 2349-31-7
• MDL Number: MFCD00046514
• PubChem SID: 24896920; 162228571
• PubChem CID: 417513

CALCULATED PROPERTIES

• Acid pKa: 2.1384137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90984625
• LogD (pH = 7.4): -0.91186655
• Log P: -0.90979916
• Molar Refractivity: 56.2928 cm^3
• Polarizability: 22.25353 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C