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

• ChemBase ID: 123239
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: C(C(=O)O)C(c1cc(cc(c1)OC)OC)N
• Canonical SMILES: COc1cc(cc(c1)OC)C(CC(=O)O)N
• InChI: InChI=1S/C11H15NO4/c1-15-8-3-7(4-9(5-8)16-2)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
• InChIKey: HUPNLRFWWQFWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217592
• PubChem CID: 5107763

CALCULATED PROPERTIES

• Acid pKa: 3.4017313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7069567
• LogD (pH = 7.4): -1.706132
• Log P: -1.7049677
• Molar Refractivity: 57.912 cm^3
• Polarizability: 22.953966 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds