ChemFOnt: Showing chemical card for Phenylalanylaspartic acid (CFc000010252)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:38 UTC

Chemfont ID

CFc000010252

Molecule Identification

Common Name

Phenylalanylaspartic acid

Definition

Phenylalanylaspartic acid is a dipeptide composed of phenylalanine and aspartic acid. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
F-D	ChEBI
FD	ChEBI
L-Phe-L-asp	ChEBI
Phenylalanylaspartate	Generator
F-D Dipeptide	HMDB
FD Dipeptide	HMDB
L-Phenylalanyl-L-aspartate	HMDB
L-Phenylalanyl-L-aspartic acid	HMDB
N-L-Phenylalanyl-L-aspartate	HMDB
N-L-Phenylalanyl-L-aspartic acid	HMDB
N-Phenylalanylaspartate	HMDB
N-Phenylalanylaspartic acid	HMDB
Phe-asp	HMDB
Phenylalanine aspartate dipeptide	HMDB
Phenylalanine aspartic acid dipeptide	HMDB
Phenylalanine-aspartate dipeptide	HMDB
Phenylalanine-aspartic acid dipeptide	HMDB
Phenylalanyl-aspartate	HMDB
Phenylalanyl-aspartic acid	HMDB
Phenylalanylaspartic acid	HMDB, ChEBI

Chemical Formula

C₁₃H₁₆N₂O₅

Average Molecular Weight

280.28

Monoisotopic Molecular Weight

280.105921623

IUPAC Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]butanedioic acid

CAS Registry Number

22828-05-3

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 Key

HWMGTNOVUDIKRE-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73631 )

Functional Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0028991)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.03 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.45 m³·mol⁻¹	ChemAxon
Polarizability	27.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0028991

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112011

KNApSAcK ID

Not Available

Chemspider ID

5360768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6992643

PDB ID

Not Available

ChEBI ID

73631

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phenylalanylaspartic acid (CFc000010252)

MOL for CFc000010252 (Phenylalanylaspartic acid)

3D MOL for CFc000010252 (Phenylalanylaspartic acid)

3D SDF for CFc000010252 (Phenylalanylaspartic acid)

3D-SDF for CFc000010252 (Phenylalanylaspartic acid)

PDB for CFc000010252 (Phenylalanylaspartic acid)

3D PDB for CFc000010252 (Phenylalanylaspartic acid)

SMILES for CFc000010252 (Phenylalanylaspartic acid)

INCHI for CFc000010252 (Phenylalanylaspartic acid)

Structure for CFc000010252 (Phenylalanylaspartic acid)

3D Structure for CFc000010252 (Phenylalanylaspartic acid)