2-amino-4-(3,4-dimethoxyphenyl)butanoic acid

• ChemBase ID: 809686
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C(=O)(C(CCc1cc(c(cc1)OC)OC)N)O
• Canonical SMILES: COc1cc(CCC(C(=O)O)N)ccc1OC
• InChI: InChI=1S/C12H17NO4/c1-16-10-6-4-8(7-11(10)17-2)3-5-9(13)12(14)15/h4,6-7,9H,3,5,13H2,1-2H3,(H,14,15)
• InChIKey: DPVZUKOQBAHLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,4-dimethoxyphenyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(3,4-dimethoxyphenyl)butanoic acid
• Synonyms: 2-AMINO-4-(3,4-DIMETHOXY-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 687972-70-9

CALCULATED PROPERTIES

• Acid pKa: 1.7377827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0557221
• LogD (pH = 7.4): -1.0587478
• Log P: -1.0557649
• Molar Refractivity: 62.6437 cm^3
• Polarizability: 24.79104 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%