| Common Name |
Phenylalanyl-Aspartate
| Description |
Phenylalanyl-Aspartate is a dipeptide composed of phenylalanine and aspartate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB28991 (Phenylalanyl-Aspartate)
| Synonyms |
| Value |
Source |
F-D DipeptideHMDB
FD DipeptideHMDB
L-Phenylalanyl-L-aspartateHMDB
Phe-aspHMDB
Phenylalanine aspartate dipeptideHMDB
Phenylalanine-aspartate dipeptideHMDB
PhenylalanylaspartateHMDB
| Chemical Formlia |
C13H16N2O5
| Average Molecliar Weight |
280.2765
| Monoisotopic Molecliar Weight |
280.105921632
| IUPAC Name |
2-(2-amino-3-phenylpropanamido)butanedioic acid
| Traditional Name |
2-(2-amino-3-phenylpropanamido)butanedioic acid
| CAS Registry Number |
Not Available
| SMILES |
NC(CC1=CC=CC=C1)C(=O)NC(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)
| InChI Key |
HWMGTNOVUDIKRE-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Dipeptides
| Alternative Parents |
Phenylalanine and derivatives
Aspartic acid and derivatives
Acyl homoserines
N-acyl-alpha amino acids
Alpha amino acid amides
Amphetamines and derivatives
Aralkylamines
Dicarboxylic acids and derivatives
Amino acids
Secondary carboxylic acid amides
Carboxylic acids
Carbonyl compounds
Hydrocarbon derivatives
Monoalkylamines
Organic oxides
Organopnictogen compounds
| Substituents |
Alpha-dipeptide
Phenylalanine or derivatives
Aspartic acid or derivatives
Acyl-homoserine
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Benzenoid
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
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.75Extrapolated
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.03 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.45 m3·mol-1ChemAxon
Polarizability27.53 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB28991
| Metagene Link |
HMDB28991
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: BKT140
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 15189767
