ChemFOnt: Showing chemical card for 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid (CFc000012397)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:27 UTC

Chemfont ID

CFc000012397

Molecule Identification

Common Name

2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid

Definition

2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid is a fda approved for use in polymer components of food-contact paper and board adhesive

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonate	Generator
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonate	Generator
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulphonic acid	Generator
2-(Acryloylamino)-2-methylpropane-1-sulfonic acid	HMDB
2-Acrylamido-2-methyl-1-propanesulfonic acid	HMDB
2-Acrylamido-2-methyl-1-propanesulfonic acid, 8ci	HMDB
2-Acrylamido-2-methylpropanesulfonate	HMDB
2-Acrylamido-2-methylpropanesulfonic acid	HMDB
2-Acrylamido-2-methylpropanesulfonic acid (amps)	HMDB
2-Acrylamido-2-methylpropanesulphonic acid	HMDB
5165-97-9 (mono-Hydrochloride salt)	HMDB
Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)	HMDB
Polyacrylamidomethylpropane sulfonic acid	HMDB
N-(2-Methyl-1-sulfopropan-2-yl)prop-2-enimidate	HMDB
N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidate	HMDB
N-(2-Methyl-1-sulphopropan-2-yl)prop-2-enimidic acid	HMDB
2-Acrylamido-2-methylpropanesulfonate, monosodium salt	HMDB
2-AMPS	HMDB
2-Acrylamido-2-methylpropanesulfonate, potassium salt	HMDB
2-Acrylamide 2-methylpropanesulfonate	HMDB
AMPS sulfonate CPD	HMDB

Chemical Formula

C₇H₁₃NO₄S

Average Molecular Weight

207.247

Monoisotopic Molecular Weight

207.056528599

IUPAC Name

2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid

Traditional Name

2-methyl-2-(prop-2-enamido)propane-1-sulfonic acid

CAS Registry Number

15214-89-8

SMILES

CC(C)(CS(O)(=O)=O)NC(=O)C=C

InChI Identifier

InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)

InChI Key

XHZPRMZZQOIPDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Acrylic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031200)
Cytoplasm (HMDB: HMDB0031200)

Source

Endogenous

Endogenous (HMDB: HMDB0031200)

Exogenous

Food

Food (HMDB: HMDB0031200)

Exogenous (HMDB: HMDB0031200)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.07 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-0.86	ChemAxon
pKa (Strongest Basic)	1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.75 m³·mol⁻¹	ChemAxon
Polarizability	19.64 Å³	ChemAxon
Number of Rings	0	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

HMDB0031200

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003221

KNApSAcK ID

Not Available

Chemspider ID

58836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65360

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid (CFc000012397)

MOL for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D MOL for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D SDF for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D-SDF for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

PDB for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D PDB for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

SMILES for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

INCHI for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

Structure for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)

3D Structure for CFc000012397 (2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid)