(S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline (CHEM044445)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:15:16 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044445
Identification
Common Name(S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2S)-1-[(2S)-3-(Acetylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylateGenerator
(2S)-1-[(2S)-3-(Acetylsulphanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylateGenerator
(2S)-1-[(2S)-3-(Acetylsulphanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acidGenerator
Chemical FormulaC11H17NO4S
Average Molecular Mass259.320 g/mol
Monoisotopic Mass259.088 g/mol
CAS Registry Number64838-55-7
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 IdentifierInChI=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 KeyZNQRGUYIKSRYCI-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.94 g/LALOGPS
logP0.52ALOGPS
logP0.57ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.1 m³·mol⁻¹ChemAxon
Polarizability26.37 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03yl-1290000000-d44599ff645669ba7112Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ed-5960000000-6d19c8ee153581418140Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rl-9700000000-d43e34c941ada5967088Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0829-1290000000-082024cb6221c31e93c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-5890000000-d7b42fea41d358d727f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-6f63670f012c4736abf0Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID689016
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available