ChemFOnt: Showing chemical card for (2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid (CFc000239652)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:53 UTC

Chemfont ID

CFc000239652

Molecule Identification

Common Name

(2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid

Definition

1-(2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}acetyl)pyrrolidine-2-carboxylic 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 1-(2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}acetyl)pyrrolidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}acetyl)pyrrolidine-2-carboxylate	Generator
(2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₁₂H₁₉N₃O₄

Average Molecular Weight

269.301

Monoisotopic Molecular Weight

269.137556104

IUPAC Name

1-{2-[(pyrrolidin-2-yl)formamido]acetyl}pyrrolidine-2-carboxylic acid

Traditional Name

1-[2-(pyrrolidin-2-ylformamido)acetyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1

InChI Identifier

InChI=1S/C12H19N3O4/c16-10(15-6-2-4-9(15)12(18)19)7-14-11(17)8-3-1-5-13-8/h8-9,13H,1-7H2,(H,14,17)(H,18,19)

InChI Key

BRPMXFSTKXXNHF-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
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	7.2 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.85 m³·mol⁻¹	ChemAxon
Polarizability	27.02 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

HMDB0260136

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15039581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20455010

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid (CFc000239652)

MOL for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)

3D MOL for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)

3D SDF for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)

3D-SDF for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)

PDB for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)

3D PDB for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)

SMILES for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)

INCHI for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)

Structure for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)

3D Structure for CFc000239652 ((2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid)