3-(allylsulphinyl)-L-alanine

HCID 87310
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Basic information

CAS
17795-26-5
Standard SMILES
C=CCS(=O)C[C@H](N)C(=O)O
InChIKey
XUHLIQGRKRUKPH-ITZCMCNPSA-N
Molecular formula
C6H11NO3S
Average molar mass
177.22 g/mol
Monoisotopic mass
177.04596421

Overview

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

Names & identifiers

Preferred name
3-(allylsulphinyl)-L-alanine
IUPAC
(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid

Names & synonyms

17795-26-53-(Allylsulphinyl)-L-alanineEINECS 241-773-6RefChem:92541241-773-6L-AlliinS-Allyl-L-cysteine sulfoxide( inverted exclamation markA)-AlliinL(+/-)-ALLIIN(2R)-3-(Allylsulfinyl)-2-aminopropanoic acid(+/-)-AlliinACSO
Show more names
3-(allylsulfinyl)-l-alanin3-[(S)-2-propenylsulfinyl]-L-alanine(2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid(+)-AlliinL-Alanine, 3-[(S)-2-propenylsulfinyl]-S-allyl-l-cysteine sulphoxideMFCD28978375Alanine, 3-(2-propen-1-ylsulfinyl)-

Database identifiers

CAS
17795-26-5、556-27-4
PubChem CID
87310
DTXSID
DTXSID601309766
ChEBI
CHEBI:182413
EC Number
241-773-6
Nikkaji
J13.586K、J590.463C

Properties

Computed structural propertiesFilling in

XLogP
-3.5
Topological polar surface area
99.6 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
5
Heavy atoms
11

Experimental & physicochemical properties

Collision Cross Section134.5 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Chemistry & industry

Suppliers48 total

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]

Related reactions

3 records
New reaction record

Compound notes

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