ChemFOnt: Showing chemical card for [(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid (CFc000237601)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:05 UTC

Chemfont ID

CFc000237601

Molecule Identification

Common Name

[(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid

Definition

(6-amino-1-methoxy-1-oxohexan-2-yl)carbamic acid belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on (6-amino-1-methoxy-1-oxohexan-2-yl)carbamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6-Amino-1-methoxy-1-oxohexan-2-yl)carbamate	Generator
[(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamate	Generator

Chemical Formula

C₈H₁₆N₂O₄

Average Molecular Weight

204.226

Monoisotopic Molecular Weight

204.111007003

IUPAC Name

(6-amino-1-methoxy-1-oxohexan-2-yl)carbamic acid

Traditional Name

6-amino-1-methoxy-1-oxohexan-2-ylcarbamic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCCCN)NC(O)=O

InChI Identifier

InChI=1S/C8H16N2O4/c1-14-7(11)6(10-8(12)13)4-2-3-5-9/h6,10H,2-5,9H2,1H3,(H,12,13)

InChI Key

DPOCJMCHDWOBML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Fatty acid ester
Fatty acyl
Methyl ester
Carbonic acid derivative
Carboxylic acid ester
Carbamic acid derivative
Carbamic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	18.2 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.5	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	48.88 m³·mol⁻¹	ChemAxon
Polarizability	20.95 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

HMDB0258077

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16066999

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 [(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid (CFc000237601)

MOL for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)

3D MOL for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)

3D SDF for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)

3D-SDF for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)

PDB for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)

3D PDB for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)

SMILES for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)

INCHI for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)

Structure for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)

3D Structure for CFc000237601 ([(2S)-6-Amino-1-methoxy-1-oxohexan-2-yl]carbamic acid)