(S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline (CED0184196)

Record Information

Version

1.0

Creation Date

2016-06-03 12:15:16 UTC

Update Date

2026-08-18 12:09:49 UTC

SynCED ID

CED0184196

Secondary Accession Numbers

CHEM044445

Identification

Common Name

(S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline

Class

Small Molecule

Description

(S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline 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 C11H17NO4S and an average molecular weight of 259.32 g/mol. It has been found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-1-[(2S)-3-(Acetylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate	Generator
(2S)-1-[(2S)-3-(Acetylsulphanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylate	Generator
(2S)-1-[(2S)-3-(Acetylsulphanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid	Generator

Chemical Formula

C₁₁H₁₇NO₄S

Average Molecular Mass

259.320 g/mol

Monoisotopic Mass

259.088 g/mol

CAS Registry Number

64838-55-7

IUPAC Name

(2S)-1-[(2S)-3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

SMILES

[H][C@@](C)(CSC(C)=O)C(=O)N1CCC[C@@]1([H])C(O)=O

InChI Identifier

InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1

InChI Key

ZNQRGUYIKSRYCI-APPZFPTMSA-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

N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Proline or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Carbothioic s-ester
Thiocarboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	3.94 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.57	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.1 m³·mol⁻¹	ChemAxon
Polarizability	26.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03yl-1290000000-d44599ff645669ba7112	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03ed-5960000000-6d19c8ee153581418140	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00rl-9700000000-d43e34c941ada5967088	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0829-1290000000-082024cb6221c31e93c6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-5890000000-d7b42fea41d358d727f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-6f63670f012c4736abf0	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2700.0 Log mg/kg [1500:4800]	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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	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	Angiotensin-converting enzyme	P12822	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.477 Applicability Domain 0.65 Statistical Significance 3.30e-04 Supporting Reference Compounds 26 E-value 2.56902
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	Prediction Confidence Score 0.476 Applicability Domain 0.65 Statistical Significance 3.90e-04 Supporting Reference Compounds 46 E-value 3.03612
Click to view 3D structure	Angiotensin-converting enzyme	P47820	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.475 Applicability Domain 0.65 Statistical Significance 2.20e-04 Supporting Reference Compounds 24 E-value 1.71268
Click to view 3D structure	IgA-specific serine endopeptidase autotransporter	P09790	Neisseria gonorrhoeae	Predicted (SEA)	Prediction Confidence Score 0.453 Applicability Domain 0.453 Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.39 Applicability Domain 0.65 Statistical Significance 0.002 Supporting Reference Compounds 34 E-value 15.6477
Click to view 3D structure	Succinyl-diaminopimelate desuccinylase	P44514	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.65 Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	Diphosphomevalonate decarboxylase	P53602	Humans	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.365 Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.65 Statistical Significance 0.0148 Supporting Reference Compounds 331 E-value 115.139
Click to view 3D structure	Renin	P00797	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.65 Statistical Significance 0.007 Supporting Reference Compounds 59 E-value 54.8059
Click to view 3D structure	Xaa-Pro aminopeptidase 2	O43895	Humans	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.379 Statistical Significance 0.001 Supporting Reference Compounds 7 E-value 7.86277
Click to view 3D structure	Xaa-Pro dipeptidase	P12955	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.37 Statistical Significance 0.0021 Supporting Reference Compounds 15 E-value 16.0369
Click to view 3D structure	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.375 Statistical Significance 0.0051 Supporting Reference Compounds 129 E-value 39.7031
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.421 Statistical Significance 0.0078 Supporting Reference Compounds 38 E-value 61.0338
Click to view 3D structure	Xaa-Pro aminopeptidase 2	Q99MA2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.345 Statistical Significance 0.0031 Supporting Reference Compounds 7 E-value 24.3668
Click to view 3D structure	Xaa-Pro aminopeptidase 1	Q9NQW7	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.345 Statistical Significance 0.0044 Supporting Reference Compounds 13 E-value 34.1758
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.65 Statistical Significance 0.0087 Supporting Reference Compounds 51 E-value 67.4953
Click to view 3D structure	Dipeptidyl peptidase 8	Q6V1X1	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.32 Statistical Significance 0.0039 Supporting Reference Compounds 57 E-value 30.2055
Click to view 3D structure	Dipeptidyl peptidase 2	Q9UHL4	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.32 Statistical Significance 0.0028 Supporting Reference Compounds 41 E-value 22.1092
Click to view 3D structure	Cytosol aminopeptidase	P28838	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.345 Statistical Significance 0.0078 Supporting Reference Compounds 18 E-value 60.7224
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.31 Statistical Significance 0.0449 Supporting Reference Compounds 229 E-value 349.932
Click to view 3D structure	Prolyl endopeptidase FAP	Q12884	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.32 Statistical Significance 0.0033 Supporting Reference Compounds 41 E-value 25.5345
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.3 Statistical Significance 0.0403 Supporting Reference Compounds 166 E-value 313.732
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.3 Statistical Significance 0.0415 Supporting Reference Compounds 164 E-value 322.996
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.31 Statistical Significance 0.0818 Supporting Reference Compounds 527 E-value 636.962
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.294 Low confidence Statistical Significance 0.043 Supporting Reference Compounds 186 E-value 334.907