ChemFOnt: Showing chemical card for Isoleucyl-Histidine (CFc000010171)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:32 UTC

Chemfont ID

CFc000010171

Molecule Identification

Common Name

Isoleucyl-Histidine

Definition

Isoleucyl-Histidine is a dipeptide composed of isoleucine and histidine. 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. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
I-H dipeptide	HMDB
IH dipeptide	HMDB
Ile-his	HMDB
Isoleucine histidine dipeptide	HMDB
Isoleucine-histidine dipeptide	HMDB
Isoleucylhistidine	HMDB
L-Isoleucyl-L-histidine	HMDB
2-[(2-Amino-1-hydroxy-3-methylpentylidene)amino]-3-(1H-imidazol-5-yl)propanoate	HMDB

Chemical Formula

C₁₂H₂₀N₄O₃

Average Molecular Weight

268.3122

Monoisotopic Molecular Weight

268.153540526

IUPAC Name

2-(2-amino-3-methylpentanamido)-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

2-(2-amino-3-methylpentanamido)-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

None

SMILES

CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)

InChI Key

QNBYCZTZNOVDMI-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
Histidine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
N-acyl-amine
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0028909)

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	3.34 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.95 m³·mol⁻¹	ChemAxon
Polarizability	27.94 Å³	ChemAxon
Number of Rings	1	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

HMDB0028909

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111938

KNApSAcK ID

Not Available

Chemspider ID

16568325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218219

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Isoleucyl-Histidine (CFc000010171)

MOL for CFc000010171 (Isoleucyl-Histidine)

3D MOL for CFc000010171 (Isoleucyl-Histidine)

3D SDF for CFc000010171 (Isoleucyl-Histidine)

3D-SDF for CFc000010171 (Isoleucyl-Histidine)

PDB for CFc000010171 (Isoleucyl-Histidine)

3D PDB for CFc000010171 (Isoleucyl-Histidine)

SMILES for CFc000010171 (Isoleucyl-Histidine)

INCHI for CFc000010171 (Isoleucyl-Histidine)

Structure for CFc000010171 (Isoleucyl-Histidine)

3D Structure for CFc000010171 (Isoleucyl-Histidine)