ChemFOnt: Showing chemical card for 2-(diethylamino)acetic acid (CFc000125054)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:51:37 UTC

Chemfont ID

CFc000125054

Molecule Identification

Common Name

2-(diethylamino)acetic acid

Definition

2-(diethylamino)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(diethylamino)acetaldehyde. It is generated by Aldehyde oxidase (Q06278) enzyme via an aldehyde-oxidation reaction. This aldehyde-oxidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₃NO₂

Average Molecular Weight

131.175

Monoisotopic Molecular Weight

131.094628663

IUPAC Name

2-(diethylamino)acetic acid

Traditional Name

N,N-diethylglycine

CAS Registry Number

Not Available

SMILES

CCN(CC)CC(O)=O

InChI Identifier

InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)

InChI Key

SGXDXUYKISDCAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:80633 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0144645)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	560 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-2.3	ChemAxon
logS	0.63	ALOGPS
pKa (Strongest Acidic)	2.06	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.57 m³·mol⁻¹	ChemAxon
Polarizability	14.26 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

HMDB0144645

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16647

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74151

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(diethylamino)acetic acid (CFc000125054)

MOL for CFc000125054 (2-(diethylamino)acetic acid)

3D MOL for CFc000125054 (2-(diethylamino)acetic acid)

3D SDF for CFc000125054 (2-(diethylamino)acetic acid)

3D-SDF for CFc000125054 (2-(diethylamino)acetic acid)

PDB for CFc000125054 (2-(diethylamino)acetic acid)

3D PDB for CFc000125054 (2-(diethylamino)acetic acid)

SMILES for CFc000125054 (2-(diethylamino)acetic acid)

INCHI for CFc000125054 (2-(diethylamino)acetic acid)

Structure for CFc000125054 (2-(diethylamino)acetic acid)

3D Structure for CFc000125054 (2-(diethylamino)acetic acid)