ChemFOnt: Showing chemical card for (2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid (CFc000222855)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:00 UTC

Chemfont ID

CFc000222855

Molecule Identification

Common Name

(2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid

Definition

(2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid, also known as 2R,4R-apdc or acpt-iii, belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a small amount of articles have been published on (2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylate	Generator
2R,4R-APDC	HMDB
2R,4R-4-Aminopyrrolidine-2,4-dicarboxylate	HMDB
ACPT-III	HMDB

Chemical Formula

C₆H₁₀N₂O₄

Average Molecular Weight

174.156

Monoisotopic Molecular Weight

174.06405681

IUPAC Name

4-aminopyrrolidine-2,4-dicarboxylic acid

Traditional Name

4-aminopyrrolidine-2,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

NC1(CNC(C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)

InChI Key

XZFMJVJDSYRWDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Dicarboxylic acid or derivatives
Pyrrolidine
Amino acid
Carboxylic acid
Secondary aliphatic amine
Azacycle
Secondary amine
Organoheterocyclic compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
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	118 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-6.4	ChemAxon
logS	-0.17	ALOGPS
pKa (Strongest Acidic)	0.99	ChemAxon
pKa (Strongest Basic)	10.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.16 m³·mol⁻¹	ChemAxon
Polarizability	15.57 Å³	ChemAxon
Number of Rings	1	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

HMDB0242605

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2579046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3331970

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid (CFc000222855)

MOL for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)

3D MOL for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)

3D SDF for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)

3D-SDF for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)

PDB for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)

3D PDB for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)

SMILES for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)

INCHI for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)

Structure for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)

3D Structure for CFc000222855 ((2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid)