ChemFOnt: Showing chemical card for 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid (CFc000237358)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:39 UTC

Chemfont ID

CFc000237358

Molecule Identification

Common Name

5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid

Definition

5-(2-aminopropyl)cyclohexa-1,5-diene-1-carboxylic acid belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group. Based on a literature review very few articles have been published on 5-(2-aminopropyl)cyclohexa-1,5-diene-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(2-Aminopropyl)cyclohexa-1,5-diene-1-carboxylate	Generator
5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylate	Generator

Chemical Formula

C₁₀H₁₅NO₂

Average Molecular Weight

181.235

Monoisotopic Molecular Weight

181.110278727

IUPAC Name

5-(2-aminopropyl)cyclohexa-1,5-diene-1-carboxylic acid

Traditional Name

5-(2-aminopropyl)cyclohexa-1,5-diene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(N)CC1=CC(=CCC1)C(O)=O

InChI Identifier

InChI=1S/C10H15NO2/c1-7(11)5-8-3-2-4-9(6-8)10(12)13/h4,6-7H,2-3,5,11H2,1H3,(H,12,13)

InChI Key

CKFQPDDCWQIPRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amino acids. These are organic compounds that contain at least one carboxyl group and one amino group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Amino acids

Alternative Parents

Substituents

Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	2.23 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	10.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.73 m³·mol⁻¹	ChemAxon
Polarizability	19.9 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

HMDB0257834

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid (CFc000237358)

MOL for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D MOL for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D SDF for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D-SDF for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

PDB for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D PDB for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

SMILES for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

INCHI for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

Structure for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)

3D Structure for CFc000237358 (5-[(2R)-2-Aminopropyl]cyclohexa-1,5-diene-1-carboxylic acid)