ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000152498)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:19 UTC

Chemfont ID

CFc000152498

Molecule Identification

Common Name

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

Definition

CHEMBL196798 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 CHEMBL196798.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅N₃O₇S

Average Molecular Weight

427.47

Monoisotopic Molecular Weight

427.141321331

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=NC(CSC(CO)C1=CC=CC=C1)C(O)=NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H25N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)10-29-14(9-22)11-4-2-1-3-5-11/h1-5,12-14,22H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

InChI Key

CZKKOKOXWRMXOQ-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
Cysteine or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acyl
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Fatty amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary alcohol
Primary amine
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen 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	0.078 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.97	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.03 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	105.56 m³·mol⁻¹	ChemAxon
Polarizability	43.57 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

HMDB0172090

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23262175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13885287

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-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000152498)

MOL for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000152498 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-1-phenylethyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)butanoic acid)