Didodecyl (2s)-2-aminopentanedioate (CED0300353)

Record Information

Version

1.0

Creation Date

2026-08-31 14:53:52 UTC

Update Date

2026-08-31 14:53:52 UTC

SynCED ID

CED0300353

Secondary Accession Numbers

CHEM345923

Identification

Common Name

Didodecyl (2s)-2-aminopentanedioate

Class

Small Molecule

Description

Didodecyl (2s)-2-aminopentanedioate is a compound with the formula C29H57NO4. It has an average molecular weight of 483.80 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₉H₅₇NO₄

Average Molecular Mass

Not Available

Monoisotopic Mass

483.429 g/mol

CAS Registry Number

62765-52-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCCCCCOC(=O)CCC(C(=O)OCCCCCCCCCCCC)N

InChI Identifier

InChI=1S/C29H57NO4/c1-3-5-7-9-11-13-15-17-19-21-25-33-28(31)24-23-27(30)29(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26,30H2,1-2H3/t27-/m0/s1

InChI Key

DMTALGRGUIQVPJ-MHZLTWQESA-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
12058.0 Log mg/kg [6800:21000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.426 Statistical Significance 2.00e-04 Supporting Reference Compounds 11 E-value 1.55698
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.426 Statistical Significance 2.40e-04 Supporting Reference Compounds 10 E-value 1.86838
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9R1K6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.426 Statistical Significance 1.90e-04 Supporting Reference Compounds 8 E-value 1.47914
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	Prediction Confidence Score 0.358 Applicability Domain 0.392 Statistical Significance 2.30e-04 Supporting Reference Compounds 8 E-value 1.79053
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.354 Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.349 Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378
Click to view 3D structure	Putative P2Y purinoceptor 10	Q8BFU7	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.426 Statistical Significance 1.90e-04 Supporting Reference Compounds 8 E-value 1.47914
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.354 Statistical Significance 0.0011 Supporting Reference Compounds 40 E-value 8.25202
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.354 Statistical Significance 6.50e-04 Supporting Reference Compounds 21 E-value 5.0602
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.354 Statistical Significance 7.60e-04 Supporting Reference Compounds 31 E-value 5.91654
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.347 Statistical Significance 6.20e-04 Supporting Reference Compounds 30 E-value 4.82665
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 2.90e-04 Supporting Reference Compounds 1 E-value 2.25763
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.327 Statistical Significance 5.80e-04 Supporting Reference Compounds 1 E-value 4.51525
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.343 Statistical Significance 0.0057 Supporting Reference Compounds 197 E-value 44.0627
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.343 Statistical Significance 0.008 Supporting Reference Compounds 127 E-value 62.2794
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.343 Statistical Significance 0.0062 Supporting Reference Compounds 89 E-value 47.9551
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.319 Statistical Significance 2.20e-04 Supporting Reference Compounds 1 E-value 1.71268
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.343 Statistical Significance 0.0018 Supporting Reference Compounds 21 E-value 13.935
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.347 Statistical Significance 2.00e-04 Supporting Reference Compounds 3 E-value 1.55698
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.347 Statistical Significance 3.60e-04 Supporting Reference Compounds 9 E-value 2.80257
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.341 Statistical Significance 7.10e-04 Supporting Reference Compounds 40 E-value 5.52729
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.306 Statistical Significance 2.70e-04 Supporting Reference Compounds 1 E-value 2.10193
Click to view 3D structure	G protein-coupled receptor 34a	Q6XCC7	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.351 Statistical Significance 2.60e-04 Supporting Reference Compounds 2 E-value 2.02408
Click to view 3D structure	G protein-coupled receptor 34b	B0S6P9	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.351 Statistical Significance 2.60e-04 Supporting Reference Compounds 2 E-value 2.02408
Click to view 3D structure	Glutathione S-transferase Mu 1	P09488	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.31 Statistical Significance 7.00e-05 Supporting Reference Compounds 2 E-value 0.544945