(3S)-4-amino-3-(3,5-dimethoxyphenyl)butanoic acid

• ChemBase ID: 800221
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C(=O)(C[C@H](CN)c1cc(cc(c1)OC)OC)O
• Canonical SMILES: NC[C@H](c1cc(OC)cc(c1)OC)CC(=O)O
• InChI: InChI=1S/C12H17NO4/c1-16-10-3-8(4-11(6-10)17-2)9(7-13)5-12(14)15/h3-4,6,9H,5,7,13H2,1-2H3,(H,14,15)/t9-/m1/s1
• InChIKey: ZQITWDNPNGQSDM-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-amino-3-(3,5-dimethoxyphenyl)butanoic acid
• IUPAC Traditional name: (3S)-4-amino-3-(3,5-dimethoxyphenyl)butanoic acid
• Synonyms: (S)-4-amino-3-(3,5-dimethoxyphenyl)butanoic acid

CALCULATED PROPERTIES

• Acid pKa: 3.8201666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7083241
• LogD (pH = 7.4): -1.7027552
• Log P: -1.7018125
• Molar Refractivity: 62.9508 cm^3
• Polarizability: 24.788908 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee