alpha-N-Carbomethoxyacetyl-4-chloro-D-tryptophan (CHEM023697)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:14:17 UTC
Update Date2016-11-09 01:17:45 UTC
Accession NumberCHEM023697
Identification
Common Namealpha-N-Carbomethoxyacetyl-4-chloro-D-tryptophan
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
a-N-Carbomethoxyacetyl-4-chloro-D-tryptophanGenerator
Α-N-carbomethoxyacetyl-4-chloro-D-tryptophanGenerator
Chemical FormulaC15H15ClN2O5
Average Molecular Mass338.743 g/mol
Monoisotopic Mass338.067 g/mol
CAS Registry Number27542-40-1
IUPAC Name(2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-methoxy-3-oxopropanamido)propanoic acid
Traditional Name(2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-methoxy-3-oxopropanamido)propanoic acid
SMILESCOC(=O)CC(=O)N[C@H](CC1=CNC2=CC=CC(Cl)=C12)C(O)=O
InChI IdentifierInChI=1S/C15H15ClN2O5/c1-23-13(20)6-12(19)18-11(15(21)22)5-8-7-17-10-4-2-3-9(16)14(8)10/h2-4,7,11,17H,5-6H2,1H3,(H,18,19)(H,21,22)/t11-/m1/s1
InChI KeyITVFBZXHWIFZDX-LLVKDONJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl 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-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • 1,3-dicarbonyl compound
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Methyl ester
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic nitrogen compound
  • 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 Solubility0.057 g/LALOGPS
logP1.87ALOGPS
logP1.64ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.49 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity81.56 m³·mol⁻¹ChemAxon
Polarizability31.63 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, Positivesplash10-000i-0398000000-c60a58d2c9a75fc7b2e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-1981000000-cedba87eabf6d3748ee1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1910000000-e0eb137203f374e5679eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1239000000-7361d9419aea6c347098Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00du-6694000000-2aec1fba015f94828d55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fyo-9330000000-3b36d7da113952b65318Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0093000000-354457ed25ac1deff136Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0590000000-2b9fabc2c4df833b5650Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-4910000000-ca82afc6904328feb94bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2359000000-11ba54c2f5acf1aa77eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9420000000-ef0d671ba1b44fe2ab69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0imi-4920000000-7f25f75333332fd6e4edSpectrum
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 IDHMDB0301783
FooDB IDFDB001405
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59696181
ChEBI IDNot Available
PubChem Compound ID154326943
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available