ChemFOnt: Showing chemical card for Arginyl-glycyl-aspartic acid (CFc000228107)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:43 UTC

Chemfont ID

CFc000228107

Molecule Identification

Common Name

Arginyl-glycyl-aspartic acid

Definition

2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)butanedioic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)butanedioate	Generator

Chemical Formula

C₁₂H₂₂N₆O₆

Average Molecular Weight

346.344

Monoisotopic Molecular Weight

346.160082452

IUPAC Name

2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}acetamido)butanedioic acid

Traditional Name

2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}acetamido)butanedioic acid

CAS Registry Number

Not Available

SMILES

NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)

InChI Key

IYMAXBFPHPZYIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Primary amine
Primary aliphatic amine
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	0.62 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-7.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	11.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	79.77 m³·mol⁻¹	ChemAxon
Polarizability	33.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2575945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3328704

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Arginyl-glycyl-aspartic acid (CFc000228107)

MOL for CFc000228107 (Arginyl-glycyl-aspartic acid)

3D MOL for CFc000228107 (Arginyl-glycyl-aspartic acid)

3D SDF for CFc000228107 (Arginyl-glycyl-aspartic acid)

3D-SDF for CFc000228107 (Arginyl-glycyl-aspartic acid)

PDB for CFc000228107 (Arginyl-glycyl-aspartic acid)

3D PDB for CFc000228107 (Arginyl-glycyl-aspartic acid)

SMILES for CFc000228107 (Arginyl-glycyl-aspartic acid)

INCHI for CFc000228107 (Arginyl-glycyl-aspartic acid)

Structure for CFc000228107 (Arginyl-glycyl-aspartic acid)

3D Structure for CFc000228107 (Arginyl-glycyl-aspartic acid)