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Na-L-Aspartyl-L-phenylalanine (PC000121)

Record Information
Version1.0
Creation date2015-10-09 22:28:38 UTC
Update date2017-01-19 02:36:13 UTC
FoodComEx IDPC000121
FoodDB RecordFDB002275
Chemical Information
NameNa-L-Aspartyl-L-phenylalanine
DescriptionDegradation product of Aspartame BDS15-X.
CAS Number13433-09-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-amino-N-(a-Carboxyphenethyl)-succinamic acid stereoisomerHMDB
3-amino-N-(Carboxyphenethyl)-succinamic acid stereoisomerHMDB
a-Aspartylphenylalaninebiospider
a-L-Aspartyl-L-phenylalaninebiospider
alpha-Aspartylphenylalaninebiospider
alpha-L-aspartyl-L-phenylalaninebiospider
Asp-phebiospider
Aspartame acidbiospider
Aspartyl-phenylalaninebiospider
Aspartylphenylalaninebiospider
Demethylaspartamebiospider
DFChEBI
L-a-Asp-L-pheGenerator
L-a-Aspartyl-L-phenylalaninebiospider
L-alpha-Asp-L-pheChEBI
L-alpha-Aspartyl-L-phenylalaninebiospider
L-Asp-L-pheChEBI
L-Aspartyl-L-phenylalaninebiospider
L-α-asp-L-pheGenerator
N-L-a-Aspartyl-L-phenylalaninebiospider
N-L-alpha-Aspartyl-3-phenyl-L-alaninebiospider
N-L-alpha-Aspartyl-L-phenylalaninebiospider
N-L-Aspartyl-L-phenylalaninebiospider
α-aspartylphenylalanineGenerator
Chemical FormulaC13H16N2O5
IUPAC name3-amino-3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid
InChI IdentifierInChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)
InChI KeyYZQCXOFQZKCETR-UHFFFAOYSA-N
Isomeric SMILESNC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O
Average Molecular Weight280.2765
Monoisotopic Molecular Weight280.105921632
Chemical Taxonomy
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
  • Phenylalanine or derivatives
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointMp 232-235°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 300 mg
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci 8754AJ