(2S)-3-amino-2-[(2,5-dimethoxyphenyl)methyl]propanoic acid

• ChemBase ID: 810028
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C(=O)([C@@H](Cc1c(ccc(c1)OC)OC)CN)O
• Canonical SMILES: COc1ccc(cc1C[C@H](C(=O)O)CN)OC
• InChI: InChI=1S/C12H17NO4/c1-16-10-3-4-11(17-2)8(6-10)5-9(7-13)12(14)15/h3-4,6,9H,5,7,13H2,1-2H3,(H,14,15)/t9-/m0/s1
• InChIKey: QMAVJLLJGFZIKV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-[(2,5-dimethoxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-[(2,5-dimethoxyphenyl)methyl]propanoic acid
• Synonyms: (S)-2-AMINOMETHYL-3-(2,5-DIMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.4657578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3703218
• LogD (pH = 7.4): -1.3677595
• Log P: -1.3673898
• Molar Refractivity: 62.8997 cm^3
• Polarizability: 24.788704 Å^3

PROPERTIES

Product Information

• Purity: 98%