ChemFOnt: Showing chemical card for 3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid (CFc000237330)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:36 UTC

Chemfont ID

CFc000237330

Molecule Identification

Common Name

3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid

Definition

SCHEMBL242508 belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on SCHEMBL242508.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoate	Generator
3-[(2-Carboxy-2-methyleth-1-en-1-yl)(ethoxycarbonyl)amino]-2-methylprop-2-enoate	Generator

Chemical Formula

C₁₁H₁₅NO₆

Average Molecular Weight

257.242

Monoisotopic Molecular Weight

257.089937207

IUPAC Name

3-[(2-carboxy-2-methyleth-1-en-1-yl)(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid

Traditional Name

3-[(2-carboxy-2-methyleth-1-en-1-yl)(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)N(C=C(C)C(O)=O)C=C(C)C(O)=O

InChI Identifier

InChI=1S/C11H15NO6/c1-4-18-11(17)12(5-7(2)9(13)14)6-8(3)10(15)16/h5-6H,4H2,1-3H3,(H,13,14)(H,15,16)

InChI Key

WJKBLCUQNVHPKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Vinylogous amide
Carbamic acid ester
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen 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

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	0.21 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.05	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.36 m³·mol⁻¹	ChemAxon
Polarizability	24.08 Å³	ChemAxon
Number of Rings	0	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

HMDB0257806

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

54433909

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid (CFc000237330)

MOL for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)

3D MOL for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)

3D SDF for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)

3D-SDF for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)

PDB for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)

3D PDB for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)

SMILES for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)

INCHI for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)

Structure for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)

3D Structure for CFc000237330 (3-[2-Carboxyprop-1-enyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid)