ChemFOnt: Showing chemical card for Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- (CFc000228935)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:14 UTC

Chemfont ID

CFc000228935

Molecule Identification

Common Name

Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-

Definition

Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-, also known as ipratropium or N-isopropylatropine, belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. Based on a literature review very few articles have been published on Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ipratropium	MeSH
Ipratropium bromide	MeSH
N-Isopropylatropine	MeSH
(endo,Syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo(3.2.1)octane	MeSH
Itrop	MeSH
Atrovent	MeSH
Ipratropium bromide monohydrate	MeSH
Ipratropium bromide, (endo,anti)-isomer	MeSH
N Isopropylatropine	MeSH
Ipratropium bromide anhydrous	MeSH
Ipratropium bromide, (exo,syn)-isomer	MeSH
Ipratropium bromide, endo-isomer	MeSH

Chemical Formula

C₁₀H₁₉NO₂S

Average Molecular Weight

217.33

Monoisotopic Molecular Weight

217.11365003

IUPAC Name

2-methyl-2-{[(piperidin-1-yl)methyl]sulfanyl}propanoic acid

Traditional Name

2-methyl-2-[(piperidin-1-ylmethyl)sulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(SCN1CCCCC1)C(O)=O

InChI Identifier

InChI=1S/C10H19NO2S/c1-10(2,9(12)13)14-8-11-6-4-3-5-7-11/h3-8H2,1-2H3,(H,12,13)

InChI Key

NEHWDLUEJCEYRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Heterocyclic fatty acids

Alternative Parents

Substituents

Branched fatty acid
Heterocyclic fatty acid
Piperidine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Hemithioaminal
Sulfenyl compound
Dialkylthioether
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	0.65	ALOGPS
logP	-0.77	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	7.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.64 m³·mol⁻¹	ChemAxon
Polarizability	24.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0249401

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2288357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3021749

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- (CFc000228935)

MOL for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D MOL for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D SDF for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D-SDF for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

PDB for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D PDB for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

SMILES for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

INCHI for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

Structure for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D Structure for CFc000228935 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)