ChemFOnt: Showing chemical card for (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid (CFc000020007)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:12 UTC

Chemfont ID

CFc000020007

Molecule Identification

Common Name

(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid

Definition

(2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid is found in mushrooms. (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid is a amino acid from the basidiomycete Lactarius piperatus.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	Generator
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	Generator
(2S,3's)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	Generator
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	Generator
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	Generator
1-(3-Amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylate	HMDB

Chemical Formula

C₉H₁₄N₂O₅

Average Molecular Weight

230.2179

Monoisotopic Molecular Weight

230.090271568

IUPAC Name

1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid

Traditional Name

1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid

CAS Registry Number

None

SMILES

NC(CCN1C(CCC1=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H14N2O5/c10-5(8(13)14)3-4-11-6(9(15)16)1-2-7(11)12/h5-6H,1-4,10H2,(H,13,14)(H,15,16)

InChI Key

IAWKAVWGVXBNLH-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
Oxoproline
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Pyrrolidone
N-alkylpyrrolidine
2-pyrrolidone
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Amine
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039110)
Cytoplasm (HMDB: HMDB0039110)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039110)

Source

Exogenous

Exogenous (HMDB: HMDB0039110)

Food

Food (HMDB: HMDB0039110)

Plant (HMDB: HMDB0039110)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039110)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	40.5 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.1	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.63 m³·mol⁻¹	ChemAxon
Polarizability	21.67 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

HMDB0039110

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018619

KNApSAcK ID

Not Available

Chemspider ID

26773844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14101166

PDB ID

Not Available

ChEBI ID

174184

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid (CFc000020007)

MOL for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D MOL for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D SDF for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D-SDF for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

PDB for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D PDB for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

SMILES for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

INCHI for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

Structure for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)

3D Structure for CFc000020007 ((2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid)