ChemFOnt: Showing chemical card for 3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid (CFc000136231)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:39 UTC

Chemfont ID

CFc000136231

Molecule Identification

Common Name

3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid

Definition

3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review very few articles have been published on 3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoate	Generator
3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulphooxy)butylidene]amino}propanoate	Generator
3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulphooxy)butylidene]amino}propanoic acid	Generator

Chemical Formula

C₉H₁₇NO₈S

Average Molecular Weight

299.29

Monoisotopic Molecular Weight

299.067487685

IUPAC Name

3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid

Traditional Name

3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CO)C(OS(O)(=O)=O)C(O)=NCCC(O)=O

InChI Identifier

InChI=1S/C9H17NO8S/c1-9(2,5-11)7(18-19(15,16)17)8(14)10-4-3-6(12)13/h7,11H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H,15,16,17)

InChI Key

KSRLGGKPHLSBJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.36 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-4.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-5.6	ChemAxon
pKa (Strongest Basic)	11.33	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	62.02 m³·mol⁻¹	ChemAxon
Polarizability	26.91 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

HMDB0155823

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85068867

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid (CFc000136231)

MOL for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)

3D MOL for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)

3D SDF for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)

3D-SDF for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)

PDB for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)

3D PDB for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)

SMILES for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)

INCHI for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)

Structure for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)

3D Structure for CFc000136231 (3-{[1,4-dihydroxy-3,3-dimethyl-2-(sulfooxy)butylidene]amino}propanoic acid)