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Showing Compound Alitame (FDB016344)

Record Information
Version1.0
Creation date2010-04-08 22:12:23 UTC
Update date2015-07-20 23:29:01 UTC
Primary IDFDB016344
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAlitame
DescriptionSweetening agent. Intensely sweet, approx. 2000 x sucrose. Use currently (1999) permitted in Australia, New Zealand, Indonesia and China Alitame is an artificial sweetener developed by Pfizer in the early 1980s and currently marketed in some countries under the brand name Aclame. Like aspartame, alitame is an aspartic acid-containing dipeptide. Most dipeptides are not sweet, but the unexpected discovery of aspartame in 1965 led to a search for similar compounds that shared its sweetness. Alitame is one such second-generation dipeptide sweetener. Neotame, developed by the owners of the NutraSweet brand, is another.
CAS Number80863-62-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP0.24ALOGPS
logP-2.9ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity83.58 m³·mol⁻¹ChemAxon
Polarizability34.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H25N3O4S
IUPAC name3-amino-3-({1-[(2,2,4,4-tetramethylthietan-3-yl)carbamoyl]ethyl}carbamoyl)propanoic acid
InChI IdentifierInChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)
InChI KeyIVBOUFAWPCPFTQ-UHFFFAOYSA-N
Isomeric SMILESCC(NC(=O)C(N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C
Average Molecular Weight331.431
Monoisotopic Molecular Weight331.156576993
Classification
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Aspartic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Heterocyclic fatty acid
  • N-acyl-amine
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Thietane
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Dialkylthioether
  • Thioether
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAlitame, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9210000000-4cdf6e7e80488d51555bSpectrum
Predicted GC-MSAlitame, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-5921000000-fdcb9ea3ddec59a37bfeSpectrum
Predicted GC-MSAlitame, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00l6-3945000000-0bd0eeadd4819d5c1f762016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9810000000-051faf0c09eb82b8daf52016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-2ca2d749c1fecfc3a8c32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-8090000000-0eb1eaed711710b457752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9782000000-f39f046dc87fffd9835a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-4900000000-1c81f6f6aa53c4da90ef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-0119000000-cd6b8aba2d389740f4712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-8922000000-44a9563c084b102b49a22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006y-9200000000-a4be7c358edc47c96f7c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0339000000-edc13ac479750b63f9352021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-3932000000-5a5b38c9cac87e8e431b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8900000000-7a9aafc3a0f5b1707dae2021-09-22View Spectrum
NMRNot Available
ChemSpider ID13996684
ChEMBL IDCHEMBL313521
KEGG Compound IDNot Available
Pubchem Compound ID13362146
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37324
CRC / DFC (Dictionary of Food Compounds) IDKQS52-O:KQS52-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002231
SuperScent IDNot Available
Wikipedia IDAlitame
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference