ChemFOnt: Showing chemical card for (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid (CFc000235898)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:58 UTC

Chemfont ID

CFc000235898

Molecule Identification

Common Name

(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid

Definition

(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid, also known as 2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(4H-imidazol-4-yl)propanoate, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoate	Generator
2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(4H-imidazol-4-yl)propanoate	HMDB

Chemical Formula

C₁₁H₁₄N₄O₄

Average Molecular Weight

266.257

Monoisotopic Molecular Weight

266.101504947

IUPAC Name

3-(4H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoic acid

Traditional Name

3-(4H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1

InChI Identifier

InChI=1S/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-8H,1-3H2,(H,14,16)(H,15,17)(H,18,19)

InChI Key

DDQCRHMAPMBAFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
2-pyrrolidone
Pyrrolidone
Pyrrolidine
Imidazole
Secondary carboxylic acid amide
Carboxamide group
Lactam
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.06 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.52 m³·mol⁻¹	ChemAxon
Polarizability	25.23 Å³	ChemAxon
Number of Rings	2	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

HMDB0256374

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10790158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22045827

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid (CFc000235898)

MOL for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D MOL for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D SDF for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D-SDF for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

PDB for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D PDB for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

SMILES for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

INCHI for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

Structure for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)

3D Structure for CFc000235898 ((2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid)