ChemFOnt: Showing chemical card for Val-Val-Val (CFc000075086)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:19 UTC

Chemfont ID

CFc000075086

Molecule Identification

Common Name

Val-Val-Val

Definition

Val-val-val is classified as a member of the oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Val-val-val is considered to be a slightly soluble (in water) and a weak acidic compound. Val-val-val can be found in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoate	Generator
Valylvalylvaline	MeSH
Valyl-valyl-valine	MeSH

Chemical Formula

C₁₅H₂₉N₃O₄

Average Molecular Weight

315.414

Monoisotopic Molecular Weight

315.215806426

IUPAC Name

2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-methylbutanoic acid

Traditional Name

2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O

InChI Identifier

InChI=1S/C15H29N3O4/c1-7(2)10(16)13(19)17-11(8(3)4)14(20)18-12(9(5)6)15(21)22/h7-12H,16H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)

InChI Key

LSLXWOCIIFUZCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Amine
Primary amine
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Feces (PMID: 27275383)

Source

Exogenous

Exogenous (HMDB: HMDB0094676)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.04 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.08 m³·mol⁻¹	ChemAxon
Polarizability	33.94 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

HMDB0094676

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

235009

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Val-Val-Val (CFc000075086)

MOL for CFc000075086 (Val-Val-Val)

3D MOL for CFc000075086 (Val-Val-Val)

3D SDF for CFc000075086 (Val-Val-Val)

3D-SDF for CFc000075086 (Val-Val-Val)

PDB for CFc000075086 (Val-Val-Val)

3D PDB for CFc000075086 (Val-Val-Val)

SMILES for CFc000075086 (Val-Val-Val)

INCHI for CFc000075086 (Val-Val-Val)

Structure for CFc000075086 (Val-Val-Val)

3D Structure for CFc000075086 (Val-Val-Val)