ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000161135)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:10 UTC

Chemfont ID

CFc000161135

Molecule Identification

Common Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Definition

CHEMBL3706542 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 CHEMBL3706542.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₂₁N₃O₇S

Average Molecular Weight

363.39

Monoisotopic Molecular Weight

363.110021202

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(3-oxopropyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=NC(CSCCC=O)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H21N3O7S/c14-8(13(22)23)2-3-10(18)16-9(7-24-5-1-4-17)12(21)15-6-11(19)20/h4,8-9H,1-3,5-7,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

InChI Key

RDNSBKKJIQKSJT-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 or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
N-acyl-amine
Fatty amide
Fatty acyl
Fatty acid
Alpha-hydrogen aldehyde
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Aldehyde
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.87 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	84.72 m³·mol⁻¹	ChemAxon
Polarizability	36.2 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

HMDB0180727

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58904952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54261059

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000161135)

MOL for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000161135 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(3-oxopropyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)