Methyl 3-aminobut-2-enoate (CED0033914)

Record Information

Version

1.0

Creation Date

2016-05-22 07:11:36 UTC

Update Date

2026-08-23 02:52:25 UTC

Accession Number

CHEM020530

Identification

Common Name

Methyl 3-aminobut-2-enoate

Class

Small Molecule

Description

Methyl 3-aminobut-2-enoate (C5H9NO2) is an organic compound with an average molecular weight of 115.13 g/mol. Methyl 3-aminobut-2-enoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance has been identified in two recorded sources: indoor air (air, dust & atmospheric transport) and drinking water (drinking water & water supply). Recorded routes of exposure for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 3-aminocrotonic acid	Generator

Chemical Formula

C₅H₉NO₂

Average Molecular Mass

115.132 g/mol

Monoisotopic Mass

115.063 g/mol

CAS Registry Number

14205-39-1

IUPAC Name

methyl 3-aminobut-2-enoate

Traditional Name

methyl 3-aminobut-2-enoate

SMILES

COC(=O)C=C(C)N

InChI Identifier

InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3

InChI Key

XKORCTIIRYKLLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Enamine
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	148 g/L	ALOGPS
logP	0.29	ALOGPS
logP	-0.24	ChemAxon
logS	0.11	ALOGPS
pKa (Strongest Acidic)	19.94	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	31.51 m³·mol⁻¹	ChemAxon
Polarizability	11.87 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-015a-9300000000-0696f221069ad4e23de3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-9200000000-cf74a0c9b5d22fbbcd79	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-5a293ffd918547d41c84	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-7900000000-5c572ab1469c935ddb7e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03e9-9500000000-b7c272ce626560a61c8b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-e893041118efa4bb5607	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1684.0	Log mg/kg	[950:3000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	57.9977
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP15	Q460N3	Humans	Predicted (SEA)	237.44
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	2265.57
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	10.1204
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	Humans	Predicted (SEA)	534.435
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2886.1
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP14	Q460N5	Humans	Predicted (SEA)	662.497
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	2449.84
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	3915.43
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	2666.26
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4230.95
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	5512.11
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	3094.97
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	3676.74
Click to view 3D structure	Acrosin	P10323	Humans	Predicted (SEA)	284.461
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	5358.98
Click to view 3D structure	Histidine decarboxylase	P16453	Rattus norvegicus	Predicted (SEA)	102.683
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	6284.69
Click to view 3D structure	Transcription factor EB	P19484	Humans	Predicted (SEA)	313.343
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	8.64126
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	6024.13
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	5719.82
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	5409.43
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	3648.79
Click to view 3D structure	Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1	Q06210	Humans	Predicted (SEA)	36.5891