2-(prop-2-enylamino)-3-sulfanylpropanoic acid (CED0310679)

Record Information

Version

1.0

Creation Date

2026-09-01 08:59:00 UTC

Update Date

2026-09-01 08:59:00 UTC

SynCED ID

CED0310679

Secondary Accession Numbers

CHEM356400

Identification

Common Name

2-(prop-2-enylamino)-3-sulfanylpropanoic acid

Class

Small Molecule

Description

2-(prop-2-enylamino)-3-sulfanylpropanoic acid is a compound with the formula C6H11NO2S. It has an average molecular weight of 161.22 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₁NO₂S

Average Molecular Mass

Not Available

Monoisotopic Mass

161.051 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C=CCNC(CS)C(=O)O

InChI Identifier

InChI=1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)

InChI Key

AMPHKYRLSOPVBX-UHFFFAOYSA-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	splash10-00kf-9600000000-1bf36d8dfcdd3cb85138	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02jl-5900000000-86f22efef1692f949c77	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05nf-9200000000-fd41fbbe22055596be22	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-007o-9000000000-c71dae4caa2eed685d64	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-4900000000-376ba1d55f6918fa5a46	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0089-9400000000-03ff5d4efe6946a3148b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9000000000-942ac689538269d6ca7b	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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2807.0 Log mg/kg [1600:5000]	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	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
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	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem

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	N-acetylaspartylglutamate synthase A	Q8IXN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.25202
Click to view 3D structure	Carboxypeptidase A1	P00730	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.457 Statistical Significance 0.0045 Supporting Reference Compounds 9 E-value 35.2657
Click to view 3D structure	Carboxypeptidase M	P14384	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.256 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Gamma-glutamyl hydrolase	Q92820	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 9.88685
Click to view 3D structure	Leukotriene A-4 hydrolase	P19602	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.25 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 2 E-value 14.8692
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.256 Low confidence Statistical Significance 0.0479 Supporting Reference Compounds 51 E-value 372.976
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.26 Low confidence Statistical Significance 0.0459 Supporting Reference Compounds 34 E-value 357.717
Click to view 3D structure	Dihydroxyacetone phosphate acyltransferase	O15228	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.234 Low confidence Statistical Significance 0.0049 Supporting Reference Compounds 1 E-value 38.1461
Click to view 3D structure	Angiotensin-converting enzyme	P12822	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.26 Low confidence Statistical Significance 0.0502 Supporting Reference Compounds 26 E-value 390.492
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.0755 Supporting Reference Compounds 46 E-value 587.45
Click to view 3D structure	Peptidylglycine alpha-amidating monooxygenase	P14925	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 0.0266 Supporting Reference Compounds 1 E-value 207.157
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.239 Low confidence Statistical Significance 0.0602 Supporting Reference Compounds 38 E-value 468.964
Click to view 3D structure	Angiotensin-converting enzyme	P47820	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.256 Low confidence Statistical Significance 0.063 Supporting Reference Compounds 24 E-value 490.606
Click to view 3D structure	Squalene synthetase	Q6IE76	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0215 Supporting Reference Compounds 1 E-value 167.532
Click to view 3D structure	Endothelin-converting enzyme 1	P42892	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.224 Low confidence Statistical Significance 0.0547 Supporting Reference Compounds 31 E-value 425.524
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.219 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 2 E-value 10.5875
Click to view 3D structure	Angiotensin-converting enzyme 2	Q9BYF1	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.234 Low confidence Statistical Significance 0.0549 Supporting Reference Compounds 18 E-value 427.237
Click to view 3D structure	Glutamate carboxypeptidase 2	Q04609	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.286 Low confidence Statistical Significance 0.0143 Supporting Reference Compounds 16 E-value 111.247
Click to view 3D structure	Neprilysin	P19621	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.224 Low confidence Statistical Significance 0.035 Supporting Reference Compounds 4 E-value 272.239
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.257 Low confidence Statistical Significance 0.0903 Supporting Reference Compounds 42 E-value 703.212
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.216 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 2 E-value 12.7673
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.257 Low confidence Statistical Significance 0.0842 Supporting Reference Compounds 40 E-value 655.802
Click to view 3D structure	Carboxypeptidase B2	Q96IY4	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.256 Low confidence Statistical Significance 0.018 Supporting Reference Compounds 16 E-value 140.362
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.216 Low confidence Statistical Significance 0.018 Supporting Reference Compounds 24 E-value 139.973
Click to view 3D structure	Glutamyl aminopeptidase	Q07075	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.257 Low confidence Statistical Significance 0.0077 Supporting Reference Compounds 8 E-value 60.3331