ChemFOnt: Showing chemical card for (2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid (CFc000232474)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:41 UTC

Chemfont ID

CFc000232474

Molecule Identification

Common Name

(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

Definition

(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid 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. Based on a literature review very few articles have been published on (2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate	Generator
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulphanylmethyl)ethyl]amino]-5-oxo-pentanoate	Generator
(2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulphanylmethyl)ethyl]amino]-5-oxo-pentanoic acid	Generator

Chemical Formula

C₁₄H₂₃N₃O₇S

Average Molecular Weight

377.41

Monoisotopic Molecular Weight

377.125671267

IUPAC Name

2-butanamido-4-({1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid

Traditional Name

2-butanamido-4-{[1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H23N3O7S/c1-2-3-10(18)16-8(14(23)24)4-5-11(19)17-9(7-25)13(22)15-6-12(20)21/h8-9,25H,2-7H2,1H3,(H,15,22)(H,16,18)(H,17,19)(H,20,21)(H,23,24)

InChI Key

DGUXHHQFPBXNAB-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
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Carboxamide group
Secondary carboxylic acid amide
Alkylthiol
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	-1.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	87.79 m³·mol⁻¹	ChemAxon
Polarizability	37.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0252946

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8605091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10429663

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid (CFc000232474)

MOL for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D MOL for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D SDF for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D-SDF for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

PDB for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D PDB for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

SMILES for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

INCHI for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

Structure for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)

3D Structure for CFc000232474 ((2S)-2-(Butanoylamino)-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid)