Showing chemical card for 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid (CFc000227644)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:52 UTC

Chemfont ID

CFc000227644

Molecule Identification

Common Name

2-(2-Aminopropanylamino)-4-carbamoylbutyric acid

Definition

2-[(2-amino-1-hydroxypropylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxypropylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

CC(N)C(=O)NC(CCC(N)=O)C(O)=O

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INCHI for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)

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Structure for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

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3D Structure for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

Synonyms

Value	Source
2-[(2-Amino-1-hydroxypropylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoate	Generator
a-Q Dipeptide	HMDB
Ala-GLN	HMDB
Alanine glutamine dipeptide	HMDB
Alanine-glutamine dipeptide	HMDB
Alanylglutamine	HMDB
AQ dipeptide	HMDB
L-Alanyl-L-glutamine	HMDB

Chemical Formula

C₈H₁₅N₃O₄

Average Molecular Weight

217.2224

Monoisotopic Molecular Weight

217.106255983

IUPAC Name

2-(2-aminopropanamido)-4-carbamoylbutanoic acid

Traditional Name

2-(2-aminopropanamido)-4-carbamoylbutanoic acid

CAS Registry Number

39537-23-0

SMILES

CC(N)C(=O)NC(CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)

InChI Key

HJCMDXDYPOUFDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Glutamine and derivatives
N-acyl-alpha amino acids
Alpha amino acid amides
Alanine and derivatives
Fatty amides
Fatty acids and conjugates
Secondary carboxylic acid amides
Primary carboxylic acid amides
Amino acids
Monocarboxylic acids and derivatives
Carboxylic acids
Hydrocarbon derivatives
Carbonyl compounds
Monoalkylamines
Organic oxides
Organopnictogen compounds

Substituents

Alpha-dipeptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
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	12.7 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.41 m³·mol⁻¹	ChemAxon
Polarizability	21.05 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

HMDB0248109

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

471999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

542027

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid (CFc000227644)

MOL for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D MOL for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D SDF for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D-SDF for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

PDB for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D PDB for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

SMILES for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

INCHI for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

Structure for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D Structure for CFc000227644 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)