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

• ChemBase ID: 800203
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C(=O)(C[C@@H](CN)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: NC[C@@H](c1ccc(c(c1)OC)OC)CC(=O)O
• InChI: InChI=1S/C12H17NO4/c1-16-10-4-3-8(5-11(10)17-2)9(7-13)6-12(14)15/h3-5,9H,6-7,13H2,1-2H3,(H,14,15)/t9-/m0/s1
• InChIKey: FBMQBOGJFODKFK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-amino-3-(3,4-dimethoxyphenyl)butanoic acid
• IUPAC Traditional name: (3R)-4-amino-3-(3,4-dimethoxyphenyl)butanoic acid
• Synonyms: (R)-4-amino-3-(3,4-dimethoxyphenyl)butanoic acid

CALCULATED PROPERTIES

• Acid pKa: 3.8363802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7086089
• LogD (pH = 7.4): -1.702565
• Log P: -1.7017488
• Molar Refractivity: 62.9508 cm^3
• Polarizability: 24.79035 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee