ChemFOnt: Showing chemical card for Alanylthreonine (CFc000009966)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:16 UTC

Chemfont ID

CFc000009966

Molecule Identification

Common Name

Alanylthreonine

Definition

Alanylthreonine is a dipeptide composed of alanine 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
Alanylthrenone	ChEBI
AT	ChEBI
L-Ala-L-THR	ChEBI
a-T Dipeptide	HMDB
AT dipeptide	HMDB
Ala-THR	HMDB
Alanine threonine dipeptide	HMDB
Alanine-threonine dipeptide	HMDB
Alanyl-threonine	HMDB
L-Alanyl-L-threonine	HMDB
N-Alanylthreonine	HMDB
N-L-Alanyl-L-threonine	HMDB

Chemical Formula

C₇H₁₄N₂O₄

Average Molecular Weight

190.199

Monoisotopic Molecular Weight

190.095356939

IUPAC Name

(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanoic acid

Traditional Name

(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanoic acid

CAS Registry Number

24032-50-6

SMILES

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

InChI Identifier

InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1

InChI Key

BUQICHWNXBIBOG-LMVFSUKVSA-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
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Beta-hydroxy acid
Short-chain hydroxy acid
Fatty acid
Hydroxy acid
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73762 )

Functional Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0028697)

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	72.3 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.76 m³·mol⁻¹	ChemAxon
Polarizability	18.17 Å³	ChemAxon
Number of Rings	0	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

HMDB0028697

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111755

KNApSAcK ID

Not Available

Chemspider ID

4932422

KEGG Compound ID

Not Available

BioCyc ID

CPD-13397

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6427004

PDB ID

Not Available

ChEBI ID

73762

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Alanylthreonine (CFc000009966)

MOL for CFc000009966 (Alanylthreonine)

3D MOL for CFc000009966 (Alanylthreonine)

3D SDF for CFc000009966 (Alanylthreonine)

3D-SDF for CFc000009966 (Alanylthreonine)

PDB for CFc000009966 (Alanylthreonine)

3D PDB for CFc000009966 (Alanylthreonine)

SMILES for CFc000009966 (Alanylthreonine)

INCHI for CFc000009966 (Alanylthreonine)

Structure for CFc000009966 (Alanylthreonine)

3D Structure for CFc000009966 (Alanylthreonine)