(R)-[[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino]phenylacetic acid (CHEM045540)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:24:39 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045540
Identification
Common Name(R)-[[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino]phenylacetic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-2-phenylacetateGenerator
Chemical FormulaC15H17N3O5
Average Molecular Mass319.317 g/mol
Monoisotopic Mass319.117 g/mol
CAS Registry Number63422-71-9
IUPAC Name(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}-2-phenylacetic acid
Traditional Name(R)-{[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino}(phenyl)acetic acid
SMILES[H][C@](N=C(O)N1CCN(CC)C(=O)C1=O)(C(O)=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C15H17N3O5/c1-2-17-8-9-18(13(20)12(17)19)15(23)16-11(14(21)22)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,23)(H,21,22)/t11-/m1/s1
InChI KeyJQEHQELQPPKXRR-LLVKDONJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-carbamoyl-alpha amino acids
Alternative Parents
Substituents
  • N-carbamoyl-alpha-amino acid
  • Piperazine-1-carboxamide
  • Dioxopiperazine
  • N-acyl urea
  • Ureide
  • N-alkylpiperazine
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Piperazine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Dicarboximide
  • Urea
  • Carboxamide group
  • Lactam
  • Carbonic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 Solubility0.41 g/LALOGPS
logP0.93ALOGPS
logP1.09ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)2.69ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.51 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.66 m³·mol⁻¹ChemAxon
Polarizability31.5 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-00di-0239000000-692f58a442a0c6a8a483Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0921000000-bf80f08c0e740e9d6140Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9700000000-0f3847bee763ac8fe057Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0869000000-2376cff0c2e59d38e202Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-6970000000-df0cf5ea0fbec510cb64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9300000000-77d4c7b817a5f1982c33Spectrum
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 ID2733658
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available