DL-(3-AMINO-3-CARBOXYPROPYL)DIMETHYLSUFONIUM CHLORIDE

Relevant Data

Flavouring Substances Approved by European Union:

DL-Methylmethioninesulphonium chloride [show]

General Information

Synonyms:	S-METHYLMETHIONINESULPHONIUM CHLORIDE
Chemical Names:	S-METHYLMETHIONINESULPHONIUM CHLORIDE
CAS number:	3493-12-7; 1115-84-0
COE number:	761
JECFA number:	1427
FEMA number:	3445
Functional Class:	Flavouring Agent FLAVOURING_AGENT

From apps.who.int

Evaluations

Evaluation year:	2004
ADI:	No safety concern at current levels of intake when used as a flavouring agent
Report:	TRS 928-JECFA 63/98
Tox Monograph:	FAS 54-JECFA 63/435
Specification:	COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/89

From apps.who.int

Computed Descriptors

2D Structure
CID	131668457
IUPAC Name	(2S)-2-amino-4-dimethylsulfoniobutanoate;hydrochloride
InChI	InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
InChI Key	MYGVPKMVGSXPCQ-JEDNCBNOSA-N
Canonical SMILES	C[S+](C)CCC(C(=O)[O-])N.Cl
Molecular Formula	C6H14ClNO2S
Wikipedia	methylmethionine chloride

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	199.693
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	111.0
CACTVS Substructure Key Fingerprint	A A A D c c B i M A B E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g Q Q A A A A C C j F w A S C C A B A A A g I A A C Q C A A A A A A A A B A A A I G A A A A C A B A g A A A A A A A E E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	67.2
Monoisotopic Mass	199.043
Exact Mass	199.043
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Methionine and derivatives
Alternative Parents	Organopnictogen compounds Amino acids Organic oxides Monocarboxylic acids and derivatives Carboxylic acids Monoalkylamines L-alpha-amino acids Hydrocarbon derivatives Thia fatty acids Organic chloride salts Organosulfur compounds Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Methionine or derivatives - Alpha-amino acid - L-alpha-amino acid - Thia fatty acid - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic chloride salt - Hydrocarbon derivative - Organic salt - Organic oxide - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

From ClassyFire