ChemFOnt: Showing chemical card for 2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid (CFc000139567)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:15 UTC

Chemfont ID

CFc000139567

Molecule Identification

Common Name

2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid

Definition

2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetate	Generator

Chemical Formula

C₇H₁₁NO₄

Average Molecular Weight

173.168

Monoisotopic Molecular Weight

173.068807838

IUPAC Name

2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid

Traditional Name

{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid

CAS Registry Number

Not Available

SMILES

CC1(C)OC1C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C7H11NO4/c1-7(2)5(12-7)6(11)8-3-4(9)10/h5H,3H2,1-2H3,(H,8,11)(H,9,10)

InChI Key

UYEVFNVEHUPBSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.9 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	0.054	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	0.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	39.26 m³·mol⁻¹	ChemAxon
Polarizability	16.59 Å³	ChemAxon
Number of Rings	1	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

HMDB0159159

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 2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid (CFc000139567)

MOL for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)

3D MOL for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)

3D SDF for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)

3D-SDF for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)

PDB for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)

3D PDB for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)

SMILES for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)

INCHI for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)

Structure for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)

3D Structure for CFc000139567 (2-{[(3,3-dimethyloxiran-2-yl)(hydroxy)methylidene]amino}acetic acid)