ChemFOnt: Showing chemical card for n-methacryloyl-l-histidine methyl ester (CFc000234692)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:46 UTC

Chemfont ID

CFc000234692

Molecule Identification

Common Name

n-methacryloyl-l-histidine methyl ester

Definition

n-methacryloyl-l-histidine methyl ester belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on n-methacryloyl-l-histidine methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅N₃O₃

Average Molecular Weight

237.259

Monoisotopic Molecular Weight

237.111341355

IUPAC Name

methyl 3-(1H-imidazol-5-yl)-2-(2-methylprop-2-enamido)propanoate

Traditional Name

methyl 3-(3H-imidazol-4-yl)-2-(2-methylprop-2-enamido)propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC1=CN=CN1)NC(=O)C(C)=C

InChI Identifier

InChI=1S/C11H15N3O3/c1-7(2)10(15)14-9(11(16)17-3)4-8-5-12-6-13-8/h5-6,9H,1,4H2,2-3H3,(H,12,13)(H,14,15)

InChI Key

LTELWGJDCBOKRL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Imidazolyl carboxylic acid derivative
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Methyl ester
Imidazole
Azole
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.07 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-0.23	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.08 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.28 m³·mol⁻¹	ChemAxon
Polarizability	23.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0255167

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

86021246

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for n-methacryloyl-l-histidine methyl ester (CFc000234692)

MOL for CFc000234692 (n-methacryloyl-l-histidine methyl ester)

3D MOL for CFc000234692 (n-methacryloyl-l-histidine methyl ester)

3D SDF for CFc000234692 (n-methacryloyl-l-histidine methyl ester)

3D-SDF for CFc000234692 (n-methacryloyl-l-histidine methyl ester)

PDB for CFc000234692 (n-methacryloyl-l-histidine methyl ester)

3D PDB for CFc000234692 (n-methacryloyl-l-histidine methyl ester)

SMILES for CFc000234692 (n-methacryloyl-l-histidine methyl ester)

INCHI for CFc000234692 (n-methacryloyl-l-histidine methyl ester)

Structure for CFc000234692 (n-methacryloyl-l-histidine methyl ester)

3D Structure for CFc000234692 (n-methacryloyl-l-histidine methyl ester)