Showing metabocard for Phenylalanylaspartic acid (BMDB0064019)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:36:04 UTC
Update Date2020-04-22 15:56:35 UTC
BMDB IDBMDB0064019
Secondary Accession Numbers
  • BMDB64019
Metabolite Identification
Common NamePhenylalanylaspartic acid
DescriptionPhenylalanylaspartic acid, also known as F-D or L-phenylalanyl-L-aspartate, 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. Based on a literature review very few articles have been published on Phenylalanylaspartic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
F-DChEBI
FDChEBI
L-Phe-L-aspChEBI
PhenylalanylaspartateGenerator
F-D DipeptideHMDB
FD DipeptideHMDB
L-Phenylalanyl-L-aspartateHMDB
L-Phenylalanyl-L-aspartic acidHMDB
N-L-Phenylalanyl-L-aspartateHMDB
N-L-Phenylalanyl-L-aspartic acidHMDB
N-PhenylalanylaspartateHMDB
N-Phenylalanylaspartic acidHMDB
Phe-aspHMDB
Phenylalanine aspartate dipeptideHMDB
Phenylalanine aspartic acid dipeptideHMDB
Phenylalanine-aspartate dipeptideHMDB
Phenylalanine-aspartic acid dipeptideHMDB
Phenylalanyl-aspartateHMDB
Phenylalanyl-aspartic acidHMDB
Phenylalanylaspartic acidHMDB, ChEBI
Chemical FormulaC13H16N2O5
Average Molecular Weight280.28
Monoisotopic Molecular Weight280.105921623
IUPAC Name(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid
Traditional Name(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChI KeyHWMGTNOVUDIKRE-UWVGGRQHSA-N
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
  • Acyl-homoserine
  • N-acyl-l-alpha-amino acid
  • Acyl-l-homoserine
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Aralkylamine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.4ALOGPS
logP-2.5ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)8.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.45 m³·mol⁻¹ChemAxon
Polarizability27.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028991
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112011
KNApSAcK IDNot Available
Chemspider ID5360768
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6992643
PDB IDNot Available
ChEBI ID73631
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available