ChemFOnt: Showing chemical card for Arginylthreonine (CFc000009988)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:17 UTC

Chemfont ID

CFc000009988

Molecule Identification

Common Name

Arginylthreonine

Definition

Arginylthreonine is a dipeptide composed of arginine and threonine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3R)-2-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-3-hydroxybutanoate	HMDB
Arg-THR	HMDB
Arginine threonine dipeptide	HMDB
Arginine-threonine dipeptide	HMDB
Arginyl-threonine	HMDB
L-Arg-L-THR	HMDB
L-Arginyl-L-threonine	HMDB
N-Arginylthreonine	HMDB
N-L-Arginyl-L-threonine	HMDB
R-T Dipeptide	HMDB
RT Dipeptide	HMDB

Chemical Formula

C₁₀H₂₁N₅O₄

Average Molecular Weight

275.309

Monoisotopic Molecular Weight

275.159354176

IUPAC Name

(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanoic acid

Traditional Name

(2S,3R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-hydroxybutanoic acid

CAS Registry Number

106326-78-7

SMILES

C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C10H21N5O4/c1-5(16)7(9(18)19)15-8(17)6(11)3-2-4-14-10(12)13/h5-7,16H,2-4,11H2,1H3,(H,15,17)(H,18,19)(H4,12,13,14)/t5-,6+,7+/m1/s1

InChI Key

XNSKSTRGQIPTSE-VQVTYTSYSA-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Beta-hydroxy acid
Short-chain hydroxy acid
Fatty acyl
Fatty acid
N-acyl-amine
Fatty amide
Hydroxy acid
Secondary carboxylic acid amide
Secondary alcohol
Guanidine
Carboxamide group
Amino acid
Amino acid or derivatives
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary amine
Primary aliphatic amine
Amine
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028719)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	11.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	174.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	77.18 m³·mol⁻¹	ChemAxon
Polarizability	28.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0028719

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111776

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

25109623

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Arginylthreonine (CFc000009988)

MOL for CFc000009988 (Arginylthreonine)

3D MOL for CFc000009988 (Arginylthreonine)

3D SDF for CFc000009988 (Arginylthreonine)

3D-SDF for CFc000009988 (Arginylthreonine)

PDB for CFc000009988 (Arginylthreonine)

3D PDB for CFc000009988 (Arginylthreonine)

SMILES for CFc000009988 (Arginylthreonine)

INCHI for CFc000009988 (Arginylthreonine)

Structure for CFc000009988 (Arginylthreonine)

3D Structure for CFc000009988 (Arginylthreonine)