ChemFOnt: Showing chemical card for 2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CFc000227390)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:24 UTC

Chemfont ID

CFc000227390

Molecule Identification

Common Name

2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Definition

SCHEMBL4658212 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 SCHEMBL4658212.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate	Generator
2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulphanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate	Generator
2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulphanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(ethylsulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(ethylsulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(ethylsulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₁₂H₂₁N₃O₆S

Average Molecular Weight

335.38

Monoisotopic Molecular Weight

335.115106582

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

InChI Key

HMFDVPSBWOHOAP-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
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Thioether
Sulfenyl compound
Dialkylthioether
Carboxylic acid
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Primary amine
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	1.65 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.2	ChemAxon
logS	-2.3	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	11	ChemAxon
Refractivity	78.56 m³·mol⁻¹	ChemAxon
Polarizability	33.58 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

HMDB0257398

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2942900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3711580

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-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CFc000227390)

MOL for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)

3D MOL for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)

3D SDF for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)

3D-SDF for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)

PDB for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)

3D PDB for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)

SMILES for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)

INCHI for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)

Structure for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)

3D Structure for CFc000227390 (2-Amino-5-[[1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid)