ChemFOnt: Showing chemical card for 3-(Benzylamino)-3-methylbutanoic Acid (CFc000225321)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:35 UTC

Chemfont ID

CFc000225321

Molecule Identification

Common Name

3-(Benzylamino)-3-methylbutanoic Acid

Definition

3-(Benzylamino)-3-methylbutanoic 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-(Benzylamino)-3-methylbutanoic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Benzylamino)-3-methylbutanoate	Generator

Chemical Formula

C₁₂H₁₇NO₂

Average Molecular Weight

207.273

Monoisotopic Molecular Weight

207.125928791

IUPAC Name

3-(benzylamino)-3-methylbutanoic acid

Traditional Name

3-(benzylamino)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CC(O)=O)NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H17NO2/c1-12(2,8-11(14)15)13-9-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15)

InChI Key

DHXNGBMVPJHMBV-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
Benzylamine
Phenylmethylamine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboxylic acid
Secondary amine
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.6 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-0.53	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.15 m³·mol⁻¹	ChemAxon
Polarizability	22.92 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

HMDB0245785

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9313397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11138284

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(Benzylamino)-3-methylbutanoic Acid (CFc000225321)

MOL for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)

3D MOL for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)

3D SDF for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)

3D-SDF for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)

PDB for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)

3D PDB for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)

SMILES for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)

INCHI for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)

Structure for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)

3D Structure for CFc000225321 (3-(Benzylamino)-3-methylbutanoic Acid)