ChemFOnt: Showing chemical card for 6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000142871)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:54 UTC

Chemfont ID

CFc000142871

Molecule Identification

Common Name

6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid. Based on a literature review very few articles have been published on 6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(2-Amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₀H₁₇NO₉

Average Molecular Weight

295.244

Monoisotopic Molecular Weight

295.090331131

IUPAC Name

6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(COC1OC(C(O)C(O)C1O)C(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C10H17NO9/c11-3(1-4(12)13)2-19-10-7(16)5(14)6(15)8(20-10)9(17)18/h3,5-8,10,14-16H,1-2,11H2,(H,12,13)(H,17,18)

InChI Key

ZCNJQQAYIMCFNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glycosyl-amino acids

Alternative Parents

Substituents

Glycosyl-amino-acid
Saccharolipid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Beta amino acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Secondary alcohol
Amino acid
Polyol
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Acetal
Carbonyl group
Alcohol
Organic oxide
Organic nitrogen compound
Amine
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Primary amine
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	79.3 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-5.5	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	58.95 m³·mol⁻¹	ChemAxon
Polarizability	27.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162463

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 6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000142871)

MOL for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000142871 (6-(2-amino-3-carboxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)