ChemFOnt: Showing chemical card for {[(4-oxobutyl)amino]methyl}carbamic acid (CFc000125794)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:45 UTC

Chemfont ID

CFc000125794

Molecule Identification

Common Name

{[(4-oxobutyl)amino]methyl}carbamic acid

Definition

{[(4-oxobutyl)amino]methyl}carbamic acid belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Based on a literature review very few articles have been published on {[(4-oxobutyl)amino]methyl}carbamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(4-oxobutyl)amino]methyl}carbamate	Generator

Chemical Formula

C₆H₁₂N₂O₃

Average Molecular Weight

160.173

Monoisotopic Molecular Weight

160.084792254

IUPAC Name

{[(4-oxobutyl)amino]methyl}carbamic acid

Traditional Name

[(4-oxobutyl)amino]methylcarbamic acid

CAS Registry Number

Not Available

SMILES

OC(=O)NCNCCCC=O

InChI Identifier

InChI=1S/C6H12N2O3/c9-4-2-1-3-7-5-8-6(10)11/h4,7-8H,1-3,5H2,(H,10,11)

InChI Key

LTENAFMMCJGYNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Carbonic acid derivative
Carbamic acid derivative
Carbamic acid
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145385)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.92 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.36 m³·mol⁻¹	ChemAxon
Polarizability	16.36 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

External Links

HMDB ID

HMDB0145385

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[(4-oxobutyl)amino]methyl}carbamic acid (CFc000125794)

MOL for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)

3D MOL for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)

3D SDF for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)

3D-SDF for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)

PDB for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)

3D PDB for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)

SMILES for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)

INCHI for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)

Structure for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)

3D Structure for CFc000125794 ({[(4-oxobutyl)amino]methyl}carbamic acid)