C-MATE (CHEM044974)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:43:50 UTC
Update Date2016-11-09 01:23:15 UTC
Accession NumberCHEM044974
Identification
Common NameC-MATE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-2-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}pentanedioateGenerator
(2S)-2-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}pentanedioateGenerator
(2S)-2-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulphanylpropylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}pentanedioic acidGenerator
Chemical FormulaC20H35N5O9S2
Average Molecular Mass553.650 g/mol
Monoisotopic Mass553.188 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-2-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}pentanedioic acid
Traditional Name(2S)-2-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}pentanedioic acid
SMILES[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@]([H])(CCSC)N=C(O)[C@@]([H])(N)CS)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=O
InChI IdentifierInChI=1S/C20H35N5O9S2/c1-9(22-18(31)12(6-7-36-3)23-17(30)11(21)8-35)16(29)25-15(10(2)26)19(32)24-13(20(33)34)4-5-14(27)28/h9-13,15,26,35H,4-8,21H2,1-3H3,(H,22,31)(H,23,30)(H,24,32)(H,25,29)(H,27,28)(H,33,34)/t9-,10+,11-,12-,13-,15-/m0/s1
InChI KeyWFUHCHZXLUEMFW-AQEIEYEASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Glutamic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Amino acid or derivatives
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.049 g/LALOGPS
logP-1.4ALOGPS
logP-2.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area251.21 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity133.34 m³·mol⁻¹ChemAxon
Polarizability55.97 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00p0-2241290000-932a40c7965197653d2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9781210000-392b3019cf7bc65b9391Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-8951000000-6abedb8f14e30648e4e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f7k-5012390000-09d1e53178b1b35c49e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9201330000-eb5d054f3893c72cb78aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9510000000-3d89ea490e812733c795Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available