(S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-trityl-1H-imidazol-4-yl)propionic acid (CHEM045029)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:46:36 UTC
Update Date2016-11-09 01:23:16 UTC
Accession NumberCHEM045029
Identification
Common Name(S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-trityl-1H-imidazol-4-yl)propionic acid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC40H33N3O4
Average Molecular Mass619.721 g/mol
Monoisotopic Mass619.247 g/mol
CAS Registry Number109425-51-6
IUPAC Name(2S)-2-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid
Traditional Name(2S)-2-{[(9H-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-3-[1-(triphenylmethyl)imidazol-4-yl]propanoic acid
SMILES[H][C@@](CC1=CN(C=N1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(N=C(O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(O)=O
InChI IdentifierInChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1
InChI KeyXXMYDXUIZKNHDT-QNGWXLTQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTriphenyl compounds
Sub ClassNot Available
Direct ParentTriphenyl compounds
Alternative Parents
Substituents
  • Triphenyl compound
  • Histidine or derivatives
  • Fluorene
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Carbamic acid ester
  • Carbonic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen 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 Solubility5.0e-05 g/LALOGPS
logP7.68ALOGPS
logP7.35ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)6.23ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.94 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity182.31 m³·mol⁻¹ChemAxon
Polarizability67.66 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0304229000-b3f918180f4aabde0da1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fi1-0709011000-192b3d5bdb3c1b122677Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0umi-0209000000-f68e9f58b4fe495ce471Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0113903000-29641f7af9566ee5984aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-3219601000-2b112a382a3db65cf1c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r7-7539000000-4f1a2c60cc1a75ad9fa2Spectrum
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 ID11422193
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available