ChemFOnt: Showing chemical card for Alanylalanine (CFc000009949)

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

CFc000009949

Molecule Identification

Common Name

Alanylalanine

Definition

Alanylalanine is a dipeptide composed of two alanine residues. 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
AA	ChEBI
Ala-ala	ChEBI
L-Ala-L-ala	ChEBI
N-L-Alanyl-L-alanine	ChEBI
Alanylalanine, (D-ala)-(L-ala)-isomer	MeSH, HMDB
Alanylalanine, (L-ala)-(D-ala)-isomer	MeSH, HMDB
Dialanine	MeSH, HMDB
D-Ala-D-ala	MeSH, HMDB
H-Ala-ala-OH	MeSH, HMDB
Alanylalanine, (D)-isomer	MeSH, HMDB
Alanylalanine, (L)-isomer	MeSH, HMDB
Alanylalanine, (L-ala)-(DL-ala)-isomer	MeSH, HMDB
Alanylalanine	MeSH
N-D-Alanyl-L-alanine	MeSH, HMDB
N-L-Alanyl-D-alanine	MeSH, HMDB
H-D-Ala-D-ala-OH	MeSH, HMDB
Alanyl-D-alanine	MeSH, HMDB
Di-L-alanine	MeSH, HMDB
D-Alanyl-D-alanine	MeSH, HMDB
D-Alanylalanine	MeSH, HMDB
D-Alanyl-L-alanine	MeSH, HMDB
L-Alanyl-D-alanine	MeSH, HMDB
A-A dipeptide	HMDB
AA dipeptide	HMDB
Alanine alanine dipeptide	HMDB
Alanine-alanine dipeptide	HMDB
Alanyl-alanine	HMDB
L-Alanyl-L-alanine	HMDB
N-Alanylalanine	HMDB
NSC 89598	HMDB
alpha-Alanylalanine	HMDB
α-Alanylalanine	HMDB

Chemical Formula

C₆H₁₂N₂O₃

Average Molecular Weight

160.1711

Monoisotopic Molecular Weight

160.08479226

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]propanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]propanoic acid

CAS Registry Number

1948-31-8

SMILES

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

InChI Identifier

InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

InChI Key

DEFJQIDDEAULHB-IMJSIDKUSA-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
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Primary amine
Organic oxygen compound
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:72816 )

Functional Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028680)

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	70.7 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.4	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	37.79 m³·mol⁻¹	ChemAxon
Polarizability	15.52 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

HMDB0028680

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003740

KNApSAcK ID

C00017958

Chemspider ID

4588478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5484352

PDB ID

Not Available

ChEBI ID

72816

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Alanylalanine (CFc000009949)

MOL for CFc000009949 (Alanylalanine)

3D MOL for CFc000009949 (Alanylalanine)

3D SDF for CFc000009949 (Alanylalanine)

3D-SDF for CFc000009949 (Alanylalanine)

PDB for CFc000009949 (Alanylalanine)

3D PDB for CFc000009949 (Alanylalanine)

SMILES for CFc000009949 (Alanylalanine)

INCHI for CFc000009949 (Alanylalanine)

Structure for CFc000009949 (Alanylalanine)

3D Structure for CFc000009949 (Alanylalanine)