(2s)-1-[(2s)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (CED0096584)

Record Information

Version

1.0

Creation Date

2026-08-18 13:19:37 UTC

Update Date

2026-08-18 13:19:37 UTC

Accession Number

CHEM160298

Identification

Common Name

(2s)-1-[(2s)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid

Class

Small Molecule

Description

(2s)-1-[(2s)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C11H21N3O3 and an average molecular weight of 243.30 g/mol. It is used as an environmental buffer (PMC6345017). The compound has been identified in four recorded sources related to food, food processing, and cookware, including the processing of meats and the preparation of wort, vinegar, and wine or sparkling wine.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₂₁N₃O₃

Average Molecular Mass

243.300 g/mol

Monoisotopic Mass

243.158 g/mol

CAS Registry Number

52766-27-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1

InChI Key

AIXUQKMMBQJZCU-IUCAKERBSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0190000000-ad6a547d7c9f27703906	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-4910000000-04cbbbd92a8c083399e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-9500000000-53910ad96a9eb01239c8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0190000000-f5a86c54b932dc0e1914	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-9650000000-9a709976cc4ebb9c216c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-78f7f2bab78f3016e795	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
601	Lawn Mowers	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Angiotensin-converting enzyme	P12822	Oryctolagus cuniculus	Predicted (SEA)	4.51525
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	7.23998
Click to view 3D structure	Dipeptidyl peptidase 8	Q6V1X1	Humans	Predicted (SEA)	6.30579
Click to view 3D structure	Dipeptidyl peptidase 2	Q9UHL4	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	Dipeptidyl peptidase 9	Q86TI2	Humans	Predicted (SEA)	6.07224
Click to view 3D structure	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	18.8395
Click to view 3D structure	Angiotensin-converting enzyme	P47820	Rattus norvegicus	Predicted (SEA)	5.29375
Click to view 3D structure	Neuropilin-1	Q9QWJ9	Rattus norvegicus	Predicted (SEA)	7.47353
Click to view 3D structure	IgA-specific serine endopeptidase autotransporter	P09790	Neisseria gonorrhoeae	Predicted (SEA)	1.94623
Click to view 3D structure	Diphosphomevalonate decarboxylase	P53602	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	119.031
Click to view 3D structure	Proprotein convertase subtilisin/kexin type 4	Q6UW60	Humans	Predicted (SEA)	42.1943
Click to view 3D structure	Proprotein convertase subtilisin/kexin type 6	Q63415	Rattus norvegicus	Predicted (SEA)	42.1943
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	231.679
Click to view 3D structure	Xaa-Pro dipeptidase	P12955	Humans	Predicted (SEA)	12.3002
Click to view 3D structure	HLA class II histocompatibility antigen, DR beta 3 chain	P79483	Humans	Predicted (SEA)	11.9109
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	222.727
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	198.516
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	215.097
Click to view 3D structure	Uncharacterized protein	F1N083	Bos taurus	Predicted (SEA)	51.1469
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	42.35
Click to view 3D structure	Xaa-Pro aminopeptidase 2	O43895	Humans	Predicted (SEA)	11.5217
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	344.872
Click to view 3D structure	Substance-P receptor	P14600	Rattus norvegicus	Predicted (SEA)	128.296
Click to view 3D structure	Prolyl endopeptidase FAP	Q12884	Humans	Predicted (SEA)	16.6597