(2S)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid

• ChemBase ID: 809681
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C(=O)([C@H](CCc1c(ccc(c1)OC)OC)N)O
• Canonical SMILES: COc1ccc(cc1CC[C@@H](C(=O)O)N)OC
• InChI: InChI=1S/C12H17NO4/c1-16-9-4-6-11(17-2)8(7-9)3-5-10(13)12(14)15/h4,6-7,10H,3,5,13H2,1-2H3,(H,14,15)/t10-/m0/s1
• InChIKey: AQHHTVHHOWNXAV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
• Synonyms: (S)-2-AMINO-4-(2,5-DIMETHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.9161958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0556911
• LogD (pH = 7.4): -1.0586859
• Log P: -1.0557123
• Molar Refractivity: 62.6437 cm^3
• Polarizability: 24.788803 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%