Methyldopa sesquihydrate, alpha2 adrenoceptor agonist

Key facts

CAS number

41372-08-1

Purity

>98%

Molecular weight

476.5 Da

Molecular formula

C₂₀H₃₂N₂O₁₁

PubChem

38852

Nature

Synthetic

Solubility

Soluble in water

Biochemical name

Methyldopa sesquihydrate

Biological description

α2 adrenoceptor agonist. Competitive DOPA decarboxylase inhibitor. Centrally and peripherally acting. Depletes tissue levels of norepinephrine. Shows antihypertensive effects in vivo. Orally active.

Canonical smiles

CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O

Isomeric smiles

C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N.C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O

InChi

InChI=1S/2C10H13NO4.3H2O/c2*1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;;;/h2*2-4,12-13H,5,11H2,1H3,(H,14,15);3*1H2/t2*10-;;;/m00.../s1

InChiKey

YKFCISHFRZHKHY-NGQGLHOPSA-N

IUPAC Name

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;trihydrate