ChemFOnt: Showing chemical card for 2-Guanidinobutanoic acid (CFc000224673)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:22 UTC

Chemfont ID

CFc000224673

Molecule Identification

Common Name

2-Guanidinobutanoic acid

Definition

2-Guanidinobutanoic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 2-Guanidinobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Guanidinobutanoate	Generator

Chemical Formula

C₅H₁₁N₃O₂

Average Molecular Weight

145.162

Monoisotopic Molecular Weight

145.085126606

IUPAC Name

2-[(diaminomethylidene)amino]butanoic acid

Traditional Name

2-[(diaminomethylidene)amino]butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(N=C(N)N)C(O)=O

InChI Identifier

InChI=1S/C5H11N3O2/c1-2-3(4(9)10)8-5(6)7/h3H,2H2,1H3,(H,9,10)(H4,6,7,8)

InChI Key

GSPZXGHHFDORDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Fatty acid
Guanidine
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	14.5 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	-2.1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	11.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	35.44 m³·mol⁻¹	ChemAxon
Polarizability	14.26 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

HMDB0245137

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

403577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

458593

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Guanidinobutanoic acid (CFc000224673)

MOL for CFc000224673 (2-Guanidinobutanoic acid)

3D MOL for CFc000224673 (2-Guanidinobutanoic acid)

3D SDF for CFc000224673 (2-Guanidinobutanoic acid)

3D-SDF for CFc000224673 (2-Guanidinobutanoic acid)

PDB for CFc000224673 (2-Guanidinobutanoic acid)

3D PDB for CFc000224673 (2-Guanidinobutanoic acid)

SMILES for CFc000224673 (2-Guanidinobutanoic acid)

INCHI for CFc000224673 (2-Guanidinobutanoic acid)

Structure for CFc000224673 (2-Guanidinobutanoic acid)

3D Structure for CFc000224673 (2-Guanidinobutanoic acid)