ChemFOnt: Showing chemical card for 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid (CFc000226875)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:29 UTC

Chemfont ID

CFc000226875

Molecule Identification

Common Name

3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid

Definition

3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid, also known as capso compound, belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group. Based on a literature review a significant number of articles have been published on 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonate	Generator
3-(Cyclohexylamino)-2-hydroxy-1-propanesulphonate	Generator
3-(Cyclohexylamino)-2-hydroxy-1-propanesulphonic acid	Generator
CAPSO compound	HMDB
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid	MeSH

Chemical Formula

C₉H₁₉NO₄S

Average Molecular Weight

237.31

Monoisotopic Molecular Weight

237.10347927

IUPAC Name

3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

Traditional Name

3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OC(CNC1CCCCC1)CS(O)(=O)=O

InChI Identifier

InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)

InChI Key

INEWUCPYEUEQTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Cyclohexylamines

Direct Parent

Cyclohexylamines

Alternative Parents

Substituents

Cyclohexylamine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Alcohol
Organosulfur compound
Organooxygen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	4.51 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-0.67	ChemAxon
pKa (Strongest Basic)	9.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.36 m³·mol⁻¹	ChemAxon
Polarizability	24.74 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

HMDB0247339

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2015277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2733480

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid (CFc000226875)

MOL for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D MOL for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D SDF for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D-SDF for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

PDB for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D PDB for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

SMILES for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

INCHI for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

Structure for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)

3D Structure for CFc000226875 (3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid)