ChemFOnt: Showing chemical card for 1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid (CFc000148500)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:29:33 UTC

Chemfont ID

CFc000148500

Molecule Identification

Common Name

1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid

Definition

1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on 1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylate	Generator
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulphooxy)azetidine-2-carboxylate	Generator
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulphooxy)azetidine-2-carboxylic acid	Generator

Chemical Formula

C₁₂H₂₀N₂O₁₂S

Average Molecular Weight

416.35

Monoisotopic Molecular Weight

416.073695266

IUPAC Name

1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid

Traditional Name

1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(CN1CC(OS(O)(=O)=O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H20N2O12S/c15-5(10(17)18)1-2-13-8(11(19)20)6(16)3-14-4-7(9(14)12(21)22)26-27(23,24)25/h5-9,13,15-16H,1-4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24,25)

InChI Key

GIYCANPRURCKKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Hydroxy fatty acid
Beta-hydroxy acid
Azetidinecarboxylic acid
Amino fatty acid
Alpha-hydroxy acid
Sulfuric acid ester
Alkyl sulfate
Hydroxy acid
Fatty acyl
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
1,3-aminoalcohol
Organic sulfuric acid or derivatives
1,2-aminoalcohol
Amino acid
Azetidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organoheterocyclic compound
Secondary aliphatic amine
Carboxylic acid
Azacycle
Secondary amine
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	18.9 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-5.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	9.49	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.23 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	81.31 m³·mol⁻¹	ChemAxon
Polarizability	37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0168092

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 1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid (CFc000148500)

MOL for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)

3D MOL for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)

3D SDF for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)

3D-SDF for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)

PDB for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)

3D PDB for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)

SMILES for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)

INCHI for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)

Structure for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)

3D Structure for CFc000148500 (1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-(sulfooxy)azetidine-2-carboxylic acid)