ContaminantDB: N2-gamma-L-Glutamyl-L-arginine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:58:55 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029172

Identification

Common Name

N2-gamma-L-Glutamyl-L-arginine

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-[(4-carbamimidamido-1-carboxybutyl)-C-hydroxycarbonimidoyl]butanoate	Generator
N2-g-L-Glutamyl-L-arginine	Generator
N2-Γ-L-glutamyl-L-arginine	Generator

Chemical Formula

C₁₁H₂₁N₅O₅

Average Molecular Mass

303.319 g/mol

Monoisotopic Mass

303.154 g/mol

CAS Registry Number

31106-03-3

IUPAC Name

2-amino-4-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]butanoic acid

SMILES

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

InChI Identifier

InChI=1S/C11H21N5O5/c12-6(9(18)19)3-4-8(17)16-7(10(20)21)2-1-5-15-11(13)14/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H4,13,14,15)

InChI Key

AKAHWGGIUSJNNM-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

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Arginine or derivatives
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Guanidine
Carboximidamide
Carboxylic acid
Hydrocarbon derivative
Imine
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-6.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	12.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	191.62 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	82.01 m³·mol⁻¹	ChemAxon
Polarizability	30.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pi9-1592000000-7e9a1167759b0f265210	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-076r-3950000000-ad81e05c7b2939fba967	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9600000000-feef6367675012619175	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-114i-1193000000-474b332c8b8feb2cb97e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-4390000000-418728cb8db7665e6933	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-d2bb5486cf51203fe99c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0149000000-35015296b5cc2acdccdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bwi-2950000000-c417820ec45383649fd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9300000000-71da8687651745944a4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-1379000000-a1208ff08e30f7846332	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-3491000000-4b9f931d23c7c4ba578e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-75bda0426386b6cdeacb	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0303468

FooDB ID

FDB013916

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

13512619

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N2-gamma-L-Glutamyl-L-arginine (CHEM029172)

Structure for CHEM029172: N2-gamma-L-Glutamyl-L-arginine