DPTTC (CHEM045152)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:52:22 UTC
Update Date2016-11-09 01:23:17 UTC
Accession NumberCHEM045152
Identification
Common NameDPTTC
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3S)-3-Amino-4-[(2S)-2-{[(1S,2R)-1-{[(1S,2R)-1-{[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoateGenerator
(3S)-3-Amino-4-[(2S)-2-{[(1S,2R)-1-{[(1S,2R)-1-{[(1R)-1-carboxy-2-sulphanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoateGenerator
(3S)-3-Amino-4-[(2S)-2-{[(1S,2R)-1-{[(1S,2R)-1-{[(1R)-1-carboxy-2-sulphanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoic acidGenerator
Chemical FormulaC20H33N5O10S
Average Molecular Mass535.570 g/mol
Monoisotopic Mass535.195 g/mol
CAS Registry NumberNot Available
IUPAC Name(3S)-3-amino-4-[(2S)-2-{[(1S,2R)-1-{[(1S,2R)-1-{[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
Traditional Name(3S)-3-amino-4-[(2S)-2-{[(1S,2R)-1-{[(1S,2R)-1-{[(1R)-1-carboxy-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
SMILES[H][C@](C)(O)[C@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]1([H])CCCN1C(=O)[C@@]([H])(N)CC(O)=O)[C@@]([H])(C)O)C(O)=N[C@@]([H])(CS)C(O)=O
InChI IdentifierInChI=1S/C20H33N5O10S/c1-8(26)14(17(31)22-11(7-36)20(34)35)24-18(32)15(9(2)27)23-16(30)12-4-3-5-25(12)19(33)10(21)6-13(28)29/h8-12,14-15,26-27,36H,3-7,21H2,1-2H3,(H,22,31)(H,23,30)(H,24,32)(H,28,29)(H,34,35)/t8-,9-,10+,11+,12+,14+,15+/m1/s1
InChI KeyDJRLMTLXVQIWHS-GXCOCDIDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • N-substituted imidazole
  • Pyridine
  • Imidolactam
  • Benzenoid
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Alkyl halide
  • Alkyl chloride
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.19 g/LALOGPS
logP-1.9ALOGPS
logP-4.4ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.67ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area259.16 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity124.63 m³·mol⁻¹ChemAxon
Polarizability52.3 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0v4i-0111190000-5f03c54d67b007f6d8c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-7943340000-da3142fd68d51884cf03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9420000000-807fb937eaa76c8d91baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00sl-1022960000-cfa4f46516a1b64bcf41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1111910000-e2774016acc2799336ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-7943110000-1bc4be91005e8acd03f8Spectrum
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