ChemFOnt: Showing chemical card for 2-(diethylamino)-2-hydroxyacetic acid (CFc000149131)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:43 UTC

Chemfont ID

CFc000149131

Molecule Identification

Common Name

2-(diethylamino)-2-hydroxyacetic acid

Definition

SCHEMBL8751245 belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. SCHEMBL8751245 is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₃NO₃

Average Molecular Weight

147.174

Monoisotopic Molecular Weight

147.089543283

IUPAC Name

2-(diethylamino)-2-hydroxyacetic acid

Traditional Name

(diethylamino)(hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

CCN(CC)C(O)C(O)=O

InChI Identifier

InChI=1S/C6H13NO3/c1-3-7(4-2)5(8)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)

InChI Key

PNNIPZKJKGSWLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

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 and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Hydroxy acid
Alpha-hydroxy acid
Monocarboxylic acid or derivatives
Carboxylic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	650 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-2.6	ChemAxon
logS	0.65	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	7.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.77 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	36.77 m³·mol⁻¹	ChemAxon
Polarizability	14.99 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

HMDB0168723

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88359629

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(diethylamino)-2-hydroxyacetic acid (CFc000149131)

MOL for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)

3D MOL for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)

3D SDF for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)

3D-SDF for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)

PDB for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)

3D PDB for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)

SMILES for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)

INCHI for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)

Structure for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)

3D Structure for CFc000149131 (2-(diethylamino)-2-hydroxyacetic acid)