(±) -Alliin

CAT: 0127-BUP21464-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP21464-04Size:25 mg

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CAS Number

17795-26-5

Synonyms

3- (Allylsulphinyl) -L-alanine , (±) -L-Alliin

Purity

=98%

Smiles

S(C[C@@H](C(O)=O)N)(CC=C)=O

Chemical Information

3-(allylsulphinyl)-L-alanine

3-(Allylsulphinyl)-L-alanine is a L-alpha-amino acid.

CAS Number	17795-26-5
PubChem CID	87310
IUPAC Name	(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid
Molecular Formula	C6H11NO3S
Molecular Weight	177.22
XLogP	-3.5
Topological Polar Surface Area	99.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	11
Formal Charge	0
Complexity	181

SMILES

C=CCS(=O)C[C@@H](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/s1

InChIKey

XUHLIQGRKRUKPH-ITZCMCNPSA-N

Chemical Structure

2D Structure

CAS: 17795-26-5

CID: 87310

Formula: C6H11NO3S

MW: 177.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	177.22
XLogP3	-3.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	177.04596439
Monoisotopic Mass	177.04596439
Topological Polar Surface Area	99.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	181
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP13916-01	Allicin