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Showing Compound Na-L-Aspartyl-L-phenylalanine (FDB002275)

Record Information
Version1.0
Creation date2010-04-08 22:05:18 UTC
Update date2018-05-28 22:12:10 UTC
Primary IDFDB002275
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNa-L-Aspartyl-L-phenylalanine
DescriptionNa-L-Aspartyl-L-phenylalanine 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. Na-L-Aspartyl-L-phenylalanine is a very strong basic compound (based on its pKa).
CAS Number13433-09-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Asp-pheHMDB
Aspartate phenylalanine dipeptideHMDB
Aspartate-phenylalanine dipeptideHMDB
AspartylphenylalanineHMDB
D-F DipeptideHMDB
DF DipeptideHMDB
L-Aspartyl-L-phenylalanineHMDB
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
Aspartame acidbiospider
Aspartyl-phenylalaninebiospider
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-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
Predicted Properties
PropertyValueSource
Water Solubility0.91 g/LALOGPS
logP-2.3ALOGPS
logP-1.8ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.01ChemAxon
pKa (Strongest Basic)9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.97 m³·mol⁻¹ChemAxon
Polarizability27.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
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
  • 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
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 55.71%; H 5.75%; N 9.99%; O 28.54%DFC
Melting PointMp 232-235°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +16 (c, 1 in DMF)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSNa-L-Aspartyl-L-phenylalanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9210000000-99b1c60ce2664aa530b1Spectrum
Predicted GC-MSNa-L-Aspartyl-L-phenylalanine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vo-8901000000-131f9dba69d46b4f6129Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2190000000-ada65fa05610fc51f76e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9540000000-9ed983dde86880aa45272017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b3417045792cf6898dc62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ti-0190000000-f75d1eee083251e5adf32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2790000000-c95ba2116f0b468c3d392017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03kc-8900000000-14070390cd9111dd45452017-09-01View Spectrum
NMRNot Available
ChemSpider ID84028
ChEMBL IDCHEMBL170376
KEGG Compound IDNot Available
Pubchem Compound ID93078
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00706
CRC / DFC (Dictionary of Food Compounds) IDCJG60-A:CJG61-B
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 IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference