ChemFOnt: Showing chemical card for 2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid (CFc000224529)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:06 UTC

Chemfont ID

CFc000224529

Molecule Identification

Common Name

2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(methylsulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic 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 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(methylsulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(methylsulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(methylsulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(methylsulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₁₁H₁₉N₃O₆S

Average Molecular Weight

321.35

Monoisotopic Molecular Weight

321.099456518

IUPAC Name

2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-(methylsulfanyl)ethyl}carbamoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethylcarbamoyl)-2-(methylsulfanyl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)

InChI Key

QTQDDTSVRVWHMO-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
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen 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	2.61 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	73.77 m³·mol⁻¹	ChemAxon
Polarizability	31.05 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

HMDB0244993

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2841309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid (CFc000224529)

MOL for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)

3D MOL for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)

3D SDF for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)

3D-SDF for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)

PDB for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)

3D PDB for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)

SMILES for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)

INCHI for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)

Structure for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)

3D Structure for CFc000224529 (2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid)