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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL171679
CHEMBL171679
Compound Name ASPARTAME
ChEMBL Synonyms APM | ASPARTAME | SC-18862 | E951
Max Phase 3
Trade Names
Molecular Formula C14H18N2O5

Additional synonyms for CHEMBL171679 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
Standard InChI InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19) ...
Download InChI
Standard InChI Key IAOZJIPTCAWIRG-QWRGUYRKSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL171679

Molecule Features

CHEMBL171679 compound icon
Drug Type:Oligopeptide Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ASPARTAME
The Cochrane Collaboration ASPARTAME

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
294.3 294.1216 -2.46 8 118.72 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.71 7.55 .54 -2.21 1 21 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL171679. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IAOZJIPTCAWIRG-QWRGUYRKSA-N
PubChem SID: 144204631 SID: 144205012 SID: 144213282 SID: 170466109 SID: 17390037 SID: 26752906 SID: 47193879
Wikipedia Aspartame

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL171679



Brenda 122363 7317 102937 161568 126767
ChEBI 2877
DrugBank DB00168
eMolecules 478847
EPA CompTox Dashboard DTXSID0020107
FDA SRS Z0H242BBR1
Human Metabolome Database HMDB0001894
IBM Patent System 10A42AB15A8B90E7F62A3BE641E75049
Mcule MCULE-8056607902 MCULE-7493691716
MolPort MolPort-001-792-024
Nikkaji J11.477D
PDBe PME
PubChem 134601 6992066
PubChem: Thomson Pharma 14751449 14873496
Selleck aspartame
SureChEMBL SCHEMBL3636
ZINC ZINC000001532132

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IAOZJIPTCAWIRG-QWRGUYRKSA-N spacer
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