GAMMANAP; Methyl 4-[4-(4-methoxybenzoylamino)-3-nitrophenyl]-3-methyl-4-oxo-butyrate (CHEM044487)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:17:57 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044487
Identification
Common NameGAMMANAP; Methyl 4-[4-(4-methoxybenzoylamino)-3-nitrophenyl]-3-methyl-4-oxo-butyrate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl 4-[4-(4-methoxybenzamido)-3-nitrophenyl]-3-methyl-4-oxobutanoic acidGenerator
Chemical FormulaC20H20N2O7
Average Molecular Mass400.387 g/mol
Monoisotopic Mass400.127 g/mol
CAS Registry Number74149-72-7
IUPAC Namemethyl 4-[4-(4-methoxybenzamido)-3-nitrophenyl]-3-methyl-4-oxobutanoate
Traditional Namemethyl 4-[4-(4-methoxybenzamido)-3-nitrophenyl]-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)C1=CC(=C(NC(=O)C2=CC=C(OC)C=C2)C=C1)N(=O)=O
InChI IdentifierInChI=1S/C20H20N2O7/c1-12(10-18(23)29-3)19(24)14-6-9-16(17(11-14)22(26)27)21-20(25)13-4-7-15(28-2)8-5-13/h4-9,11-12H,10H2,1-3H3,(H,21,25)
InChI KeyBVRUHPOPLACNJO-UHFFFAOYSA-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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility0.0017 g/LALOGPS
logP2.86ALOGPS
logP2.92ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)10.77ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area127.52 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity106.02 m³·mol⁻¹ChemAxon
Polarizability40.8 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, Positivesplash10-0uxr-0319400000-ef26920b303bf214b54aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1925000000-e0a04807c8bf08d49826Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-8900000000-bdd5332263e064a41272Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-0009000000-d7af1d0e25eb24c5db78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1119000000-3eff90aad13ec78d869fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdl-5693000000-cc79d0bbfbe9299e5e42Spectrum
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 ID13850879
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available