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

• ChemBase ID: 809674
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C(=O)([C@H](CCc1c(cc(cc1)OC)OC)N)O
• Canonical SMILES: COc1cc(OC)ccc1CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C12H17NO4/c1-16-9-5-3-8(11(7-9)17-2)4-6-10(13)12(14)15/h3,5,7,10H,4,6,13H2,1-2H3,(H,14,15)/t10-/m0/s1
• InChIKey: VOUNXUPUQUYGLI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 1.7228549
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0557241
• LogD (pH = 7.4): -1.0587523
• Log P: -1.0557685
• Molar Refractivity: 62.6437 cm^3
• Polarizability: 24.789696 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%