ChemFOnt: Showing chemical card for Valylaspartic acid (CFc000010376)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:48 UTC

Chemfont ID

CFc000010376

Molecule Identification

Common Name

Valylaspartic acid

Definition

Valylaspartic acid is a dipeptide composed of valine and aspartic acid. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling 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
L-Val-L-asp	ChEBI
Valyl-aspartate	ChEBI
VD	ChEBI
Valyl-aspartic acid	Generator
Valylaspartate	Generator
L-Valyl-L-aspartate	HMDB
L-Valyl-L-aspartic acid	HMDB
N-L-Valyl-L-aspartate	HMDB
N-L-Valyl-L-aspartic acid	HMDB
N-Valylaspartate	HMDB
N-Valylaspartic acid	HMDB
V-D Dipeptide	HMDB
VD Dipeptide	HMDB
Val-asp	HMDB
Valine aspartate dipeptide	HMDB
Valine aspartic acid dipeptide	HMDB
Valine-aspartate dipeptide	HMDB
Valine-aspartic acid dipeptide	HMDB
Valylaspartic acid	HMDB

Chemical Formula

C₉H₁₆N₂O₅

Average Molecular Weight

232.236

Monoisotopic Molecular Weight

232.105921623

IUPAC Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]butanedioic acid

CAS Registry Number

20556-16-5

SMILES

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

InChI Identifier

InChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1

InChI Key

OBTCMSPFOITUIJ-FSPLSTOPSA-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
Aspartic acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
N-acyl-l-alpha-amino acid
Acyl-l-homoserine
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:75009 )

Functional Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0029123)

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	9.72 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.83 m³·mol⁻¹	ChemAxon
Polarizability	22.23 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

HMDB0029123

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112125

KNApSAcK ID

Not Available

Chemspider ID

5373188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7009608

PDB ID

Not Available

ChEBI ID

75009

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Valylaspartic acid (CFc000010376)

MOL for CFc000010376 (Valylaspartic acid)

3D MOL for CFc000010376 (Valylaspartic acid)

3D SDF for CFc000010376 (Valylaspartic acid)

3D-SDF for CFc000010376 (Valylaspartic acid)

PDB for CFc000010376 (Valylaspartic acid)

3D PDB for CFc000010376 (Valylaspartic acid)

SMILES for CFc000010376 (Valylaspartic acid)

INCHI for CFc000010376 (Valylaspartic acid)

Structure for CFc000010376 (Valylaspartic acid)

3D Structure for CFc000010376 (Valylaspartic acid)