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

Relevant Data

Flavouring Substances Approved by European Union:

DL-Methylmethioninesulphonium chloride [show]

General Information

Mainterm	DL-(3-AMINO-3-CARBOXYPROPYL)DIMETHYLSULFONIUM CHLORIDE
Doc Type	ASP
CAS Reg.No.(or other ID)	3493-12-7
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	14220
IUPAC Name	(3-amino-3-carboxypropyl)-dimethylsulfanium;chloride
InChI	InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H
InChI Key	MYGVPKMVGSXPCQ-UHFFFAOYSA-N
Canonical SMILES	C[S+](C)CCC(C(=O)O)N.[Cl-]
Molecular Formula	C6H14ClNO2S
Wikipedia	DL-methylmethionine chloride

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	199.693
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	116.0
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 C A A A C C j F w A S C C A B A A g 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 Q 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	64.3
Monoisotopic Mass	199.043
Exact Mass	199.043
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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 Alpha amino acids Organic oxides Monocarboxylic acids and derivatives Carboxylic acids Monoalkylamines Hydrocarbon derivatives Thia fatty acids Organic chloride salts Organosulfur compounds Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Methionine or derivatives - Alpha-amino acid - Thia fatty acid - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic chloride salt - Organic oxygen compound - Organic salt - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Amine - Organic nitrogen compound - 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