S-Allyl-L-cysteine sulfoxide

Category	SARS-CoV
CAS	17795-26-5
Description	Alliin is a cysteine sulfoxide constituent of garlic that is converted by alliinase to allicin, which imparts its pungent aroma and flavor.

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Synonyms	(±)-Alliin; S-Allylcysteine Sulfoxide; 3-(2-Propenylsulfinyl)-L-alanine; S-2-Propenyl-L-cysteine sulfoxide; S-Allyl-L-cysteine sulfoxide; (±)-Allyl-L-cysteine sulfoxide; S-2-propen-1-yl-S-oxide-L-cysteine; L-Cysteine, S-2-propen-1-yl-, S-oxide; Alliin (Mixture of Diastereomers); Alanine, 3-(allylsulfinyl)-, L-
IUPAC Name	(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid
Molecular Weight	177.22
Molecular Formula	C6H11NO3S
Canonical SMILES	C=CCS(=O)CC(C(=O)O)N
InChI	InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s2
InChIKey	XUHLIQGRKRUKPH-ITZCMCNPSA-N
Boiling Point	416.132±45.0°C (Predicted)
Flash Point	205.5±28.7 °C
Purity	≥98%
Density	1.354±0.06 g/cm3 (Predicted)
Solubility	Soluble in Water
Appearance	Crystalline Solid
Storage	Store at -20°C
Index Of Refraction	1.579
In Vitro	Molecular docking is used to assess the binding stability of various drugs with SARS-CoV-2 main protease (Mpro). (±)-Alliin is found to interact with SARS-CoV Mpro at Leu-167, Met-49 and Glu-166 with three H-bonds; for SARS-CoV-2 Mpro, the observed docking sites of (±)-Alliin are Cys-145, Met-49 and Glu-166 with three H-bonds.
PSA	99.60000
Target	SARS-CoV
Vapor Pressure	0.0±2.1 mmHg at 25°C