16-[[(1S)-1-carboxy-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-butyl]amino]-16-oxo-hexadecanoic acid (CHEM043316)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:48:55 UTC
Update Date2016-11-09 01:22:54 UTC
Accession NumberCHEM043316
Identification
Common Name16-[[(1S)-1-carboxy-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-butyl]amino]-16-oxo-hexadecanoic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
15-{[(1S)-1-carboxy-4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl]-C-hydroxycarbonimidoyl}pentadecanoateGenerator
Chemical FormulaC25H40N2O9
Average Molecular Mass512.600 g/mol
Monoisotopic Mass512.273 g/mol
CAS Registry Number943586-12-7
IUPAC Name15-{[(1S)-1-carboxy-4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl]-C-hydroxycarbonimidoyl}pentadecanoic acid
Traditional Name15-{[(1S)-1-carboxy-4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl]-C-hydroxycarbonimidoyl}pentadecanoic acid
SMILES[H][C@@](CCC(=O)ON1C(=O)CCC1=O)(N=C(O)CCCCCCCCCCCCCCC(O)=O)C(O)=O
InChI IdentifierInChI=1S/C25H40N2O9/c28-20(13-11-9-7-5-3-1-2-4-6-8-10-12-14-23(31)32)26-19(25(34)35)15-18-24(33)36-27-21(29)16-17-22(27)30/h19H,1-18H2,(H,26,28)(H,31,32)(H,34,35)/t19-/m0/s1
InChI KeyVIODGMQNVVFBFM-IBGZPJMESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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 ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Fatty acyl
  • 2-pyrrolidone
  • Pyrrolidone
  • N-acyl-amine
  • Fatty amide
  • Pyrrolidine
  • Dicarboximide
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxylic acid salt
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility0.0045 g/LALOGPS
logP3.23ALOGPS
logP4.24ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)1.21ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area170.87 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity127.91 m³·mol⁻¹ChemAxon
Polarizability56.25 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, Positivesplash10-002b-0022900000-3e6383b320162f602ebbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7k-1439200000-f2b9e749a44a91cfe9f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6w-5954000000-0362bf633739b0913fa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2310960000-95c4d5f190b9ef302694Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9122200000-aa48047a7a4cf2e50b98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9520000000-bbb59cacd01661b26e2aSpectrum
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 ID57611733
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available