ChemFOnt: Showing chemical card for 3-Amino-2,2-dimethylpropanoic acid (CFc000225341)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:37 UTC

Chemfont ID

CFc000225341

Molecule Identification

Common Name

3-Amino-2,2-dimethylpropanoic acid

Definition

3-Amino-2,2-dimethylpropanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-Amino-2,2-dimethylpropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Amino-2,2-dimethylpropanoate	Generator

Chemical Formula

C₅H₁₁NO₂

Average Molecular Weight

117.148

Monoisotopic Molecular Weight

117.078978598

IUPAC Name

3-amino-2,2-dimethylpropanoic acid

Traditional Name

3-amino-2,2-dimethylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CN)C(O)=O

InChI Identifier

InChI=1S/C5H11NO2/c1-5(2,3-6)4(7)8/h3,6H2,1-2H3,(H,7,8)

InChI Key

DGNHGRLDBKAPEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	278 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.1	ChemAxon
logS	0.38	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	10.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	29.78 m³·mol⁻¹	ChemAxon
Polarizability	12.25 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

HMDB0245805

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

86426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95739

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Amino-2,2-dimethylpropanoic acid (CFc000225341)

MOL for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)

3D MOL for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)

3D SDF for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)

3D-SDF for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)

PDB for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)

3D PDB for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)

SMILES for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)

INCHI for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)

Structure for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)

3D Structure for CFc000225341 (3-Amino-2,2-dimethylpropanoic acid)