ChemFOnt: Showing chemical card for Alanylarginine (CFc000009950)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:14 UTC

Chemfont ID

CFc000009950

Molecule Identification

Common Name

Alanylarginine

Definition

Alanylarginine is a dipeptide composed of alanine and arginine. 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)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-5-carbamimidamidopentanoate	HMDB
a-R Dipeptide	HMDB
AR dipeptide	HMDB
Ala-arg	HMDB
Alanine arginine dipeptide	HMDB
Alanine-arginine dipeptide	HMDB
Alanyl-arginine	HMDB
H-Ala-arg-OH	HMDB
L-Ala-L-arg	HMDB
L-Alanyl-L-arginine	HMDB
N2-Alanylarginine	HMDB
N2-L-Alanyl-L-arginine	HMDB

Chemical Formula

C₉H₁₉N₅O₃

Average Molecular Weight

245.283

Monoisotopic Molecular Weight

245.148789492

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanoic acid

CAS Registry Number

16709-12-9

SMILES

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

InChI Identifier

InChI=1S/C9H19N5O3/c1-5(10)7(15)14-6(8(16)17)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1

InChI Key

SITWEMZOJNKJCH-WDSKDSINSA-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
Alanine or derivatives
Alpha-amino acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Amino acid
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028681)

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	0.89 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-3.7	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	12.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	154.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	71.22 m³·mol⁻¹	ChemAxon
Polarizability	24.94 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

HMDB0028681

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111741

KNApSAcK ID

Not Available

Chemspider ID

393568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

446132

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Alanylarginine (CFc000009950)

MOL for CFc000009950 (Alanylarginine)

3D MOL for CFc000009950 (Alanylarginine)

3D SDF for CFc000009950 (Alanylarginine)

3D-SDF for CFc000009950 (Alanylarginine)

PDB for CFc000009950 (Alanylarginine)

3D PDB for CFc000009950 (Alanylarginine)

SMILES for CFc000009950 (Alanylarginine)

INCHI for CFc000009950 (Alanylarginine)

Structure for CFc000009950 (Alanylarginine)

3D Structure for CFc000009950 (Alanylarginine)