2-amino-3-(3,5-dimethoxyphenyl)propanoic acid

• ChemBase ID: 259272
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: C(=O)(C(Cc1cc(cc(c1)OC)OC)N)O
• Canonical SMILES: COc1cc(CC(C(=O)O)N)cc(c1)OC
• InChI: InChI=1S/C11H15NO4/c1-15-8-3-7(4-9(6-8)16-2)5-10(12)11(13)14/h3-4,6,10H,5,12H2,1-2H3,(H,13,14)
• InChIKey: RGJFWLUOTAIYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,5-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3,5-dimethoxyphenyl)propanoic acid
• Synonyms: 2-amino-3-(3,5-dimethoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD09914802
• PubChem SID: 164315182
• PubChem CID: 43186634

CALCULATED PROPERTIES

• Acid pKa: 1.827762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5002437
• LogD (pH = 7.4): -1.5041531
• Log P: -1.5003016
• Molar Refractivity: 58.0427 cm^3
• Polarizability: 22.956228 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -1.548

Product Information

• Purity: 95%