ChemFOnt: Showing chemical card for ((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid (CFc000222479)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:18 UTC

Chemfont ID

CFc000222479

Molecule Identification

Common Name

((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid

Definition

3-amino-2-hydroxy-2-[(1H-imidazol-5-yl)methyl]-5-methylhexanoic 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-hydroxy-2-[(1H-imidazol-5-yl)methyl]-5-methylhexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Amino-2-hydroxy-2-[(1H-imidazol-5-yl)methyl]-5-methylhexanoate	Generator
3-amino-2-Hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methylhexanoic acid	MeSH, HMDB
((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoate	Generator

Chemical Formula

C₁₁H₁₉N₃O₃

Average Molecular Weight

241.291

Monoisotopic Molecular Weight

241.142641484

IUPAC Name

3-amino-2-hydroxy-2-[(1H-imidazol-4-yl)methyl]-5-methylhexanoic acid

Traditional Name

3-amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methylhexanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)C(O)(CC1=CNC=N1)C(O)=O

InChI Identifier

InChI=1S/C11H19N3O3/c1-7(2)3-9(12)11(17,10(15)16)4-8-5-13-6-14-8/h5-7,9,17H,3-4,12H2,1-2H3,(H,13,14)(H,15,16)

InChI Key

WZFDNGAENBEYMA-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
Imidazolyl carboxylic acid derivative
Medium-chain fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Amino fatty acid
Aralkylamine
Branched fatty acid
Fatty acyl
Fatty acid
Alpha-hydroxy acid
Hydroxy acid
Imidazole
Tertiary alcohol
Heteroaromatic compound
Azole
Amino acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Azacycle
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	16.5 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.84 m³·mol⁻¹	ChemAxon
Polarizability	25.28 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

HMDB0242228

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3905

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid (CFc000222479)

MOL for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)

3D MOL for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)

3D SDF for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)

3D-SDF for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)

PDB for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)

3D PDB for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)

SMILES for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)

INCHI for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)

Structure for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)

3D Structure for CFc000222479 (((2R,3S)-3-Amino-2-hydroxy-2-(1H-imidazol-4-ylmethyl)-5-methyl)-5-methylhexanoic Acid)