AG00IKLC

556-27-4 | L-Alanine, 3-[(S)-2-propenylsulfinyl]-

AG00IKLC

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CAS Number	556-27-4
Catalog Number	AG00IKLC(AGN-PC-0OC8OS)
Chemical Name	L-Alanine, 3-[(S)-2-propenylsulfinyl]-
IUPAC Name	(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid
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
InChI Key	XUHLIQGRKRUKPH-ITZCMCNPSA-N
MDL Number	MFCD01311056
Molecular Formula	C6H11NO3S
Molecular Weight	177.2214
SMILES	N[C@@H](C[S@](CC=C)=O)C(O)=O
Synonyms	alliin, alliin, (L-Ala)-(R)-isomer, alliin, (L-Ala)-(S)-isomer, alliin, (L-Ala)-isomer, isoalliin, PCSO, S-(2-propenyl)cysteine sulfoxide, S-allylcysteine sulfoxide, Alliin, 556-27-4, 3-(Allylsulphinyl)-L-alanine, 3-(allylsulfinyl)-l-alanin, ACSO, (+)-L-Alliin, L(+/-)-ALLIIN, 17795-26-5, (2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid, 3-(Allylsulfinyl)alanine, (2R)-3-allylsulfinyl-2-amino-propanoic acid, S-Allyl-L-cystein-S-oxide, UNII-7I4L2D0E9G, Q-100640, (+/-)-L-Alliin, S-Allyl-L-cysteine sulfoxide, 7I4L2D0E9G, CHEBI:2596, L-Alliin, S-Allyl-L-cysteine-(+)-sulfoxide, EINECS 209-118-9, EINECS 241-773-6, (2R)-3-(Allylsulfinyl)-2-aminopropanoic acid, AC1L3DDL, AC1Q6YGN, S-Allyl-L-cysteine S-oxide, S-allyl-l-cysteine sulphoxide, SCHEMBL118140, SPECTRUM1505190, CHEMBL464166, CTK0H7874, XUHLIQGRKRUKPH-ITZCMCNPSA-N, Alliin (Mixture of Diastereomers), 3-((S)-Allylsulfinyl)-L-alanine, 9056AF, AKOS015854117, AKOS015897545, CCG-214373, ( inverted exclamation markA)-L-Alliin, (S)-3-(2-Propenylsulfinyl)-L-alanine, AN-45899, SC-20518, L-Alanine, 3-[(S)-2-propenylsulfinyl]-, (+/-)-L-Alliin, >=90% (HPLC), TR-019605, FT-0653863, L-Alanine, 3-(2-propenylsulfinyl)-, (S)-, C08265, 556A274, SR-05000002411, I09-1122, J-011338, SR-05000002411-1, L-Cysteine, S-2-propen-1-yl-, S-oxide, (S(S))-, ( )-L-Alliin, 3-(Allylsulfinyl)alanin, C6H11NO3S, S-Allyl-L-cystein-S-oxid, (S)-3-(Allylsulphinyl)-L-alanine, 3-(2-Propenylsulfinyl)alanine, C6-H11-N-O3-S, S-Allyl-L-cysteine-( )-sulfoxide, CID87310, AR-1E7310, ACN-037278, 3-[(S)-2-propenylsulfinyl]-L-alanine, [S(S)]-S-2-Propen-1-yl-L-cysteine S-oxide, 57158-29-9, SAC,

Complexity	181
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	177.046g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	177.218g/mol
Monoisotopic Mass	177.046g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	99.6A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	-3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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