ChemFOnt: Showing chemical card for Alanyl-Aspartic acid (CFc000284290)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:19 UTC

Chemfont ID

CFc000284290

Molecule Identification

Common Name

Alanyl-Aspartic acid

Definition

Alanylaspartic acid, also known as alanylaspartate or ala-asp, 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 Alanylaspartic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alanylaspartate	Generator
Ala-asp	MeSH
a-D Dipeptide	HMDB
AD dipeptide	HMDB
Alanine aspartate dipeptide	HMDB
Alanine-aspartate dipeptide	HMDB
L-Alanyl-L-aspartate	HMDB
Alanylaspartic acid	MeSH, HMDB
Alanyl-aspartate	Generator

Chemical Formula

C₇H₁₂N₂O₅

Average Molecular Weight

204.1806

Monoisotopic Molecular Weight

204.074621504

IUPAC Name

2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

Traditional Name

2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

CAS Registry Number

None

SMILES

CC(N)C(O)=NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)

InChI Key

XAEWTDMGFGHWFK-UHFFFAOYSA-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
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organonitrogen compound
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0304774)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.77 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-3.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	44.35 m³·mol⁻¹	ChemAxon
Polarizability	18.58 Å³	ChemAxon
Number of Rings	0	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

HMDB0304774

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098187

KNApSAcK ID

Not Available

Chemspider ID

377195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

426317

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Alanyl-Aspartic acid (CFc000284290)

MOL for CFc000284290 (Alanyl-Aspartic acid)

3D MOL for CFc000284290 (Alanyl-Aspartic acid)

3D SDF for CFc000284290 (Alanyl-Aspartic acid)

3D-SDF for CFc000284290 (Alanyl-Aspartic acid)

PDB for CFc000284290 (Alanyl-Aspartic acid)

3D PDB for CFc000284290 (Alanyl-Aspartic acid)

SMILES for CFc000284290 (Alanyl-Aspartic acid)

INCHI for CFc000284290 (Alanyl-Aspartic acid)

Structure for CFc000284290 (Alanyl-Aspartic acid)

3D Structure for CFc000284290 (Alanyl-Aspartic acid)