ChemFOnt: Showing chemical card for 2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid (CFc000149079)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:37 UTC

Chemfont ID

CFc000149079

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoate	Generator
2-Amino-4-[(2-{[benzylthio(carbonoimidyl)]sulphanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoate	Generator
2-Amino-4-[(2-{[benzylthio(carbonoimidyl)]sulphanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid	Generator

Chemical Formula

C₁₈H₂₄N₄O₆S₂

Average Molecular Weight

456.53

Monoisotopic Molecular Weight

456.113726857

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=NC(CSC(S)=NCC1=CC=CC=C1)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H24N4O6S2/c19-12(17(27)28)6-7-14(23)22-13(16(26)20-9-15(24)25)10-30-18(29)21-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,26)(H,21,29)(H,22,23)(H,24,25)(H,27,28)

InChI Key

MGUPJNNTVYXHBZ-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
Fatty amide
N-acyl-amine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Dithiocarbamic acid ester
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Sulfenyl compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-1.3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	178.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	114.46 m³·mol⁻¹	ChemAxon
Polarizability	46.52 Å³	ChemAxon
Number of Rings	1	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

HMDB0168671

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

90882672

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-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid (CFc000149079)

MOL for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)

3D MOL for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)

3D SDF for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)

3D-SDF for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)

PDB for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)

3D PDB for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)

SMILES for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)

INCHI for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)

Structure for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)

3D Structure for CFc000149079 (2-amino-4-[(2-{[benzylthio(carbonoimidyl)]sulfanyl}-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl)-C-hydroxycarbonimidoyl]butanoic acid)