ChemFOnt: Showing chemical card for 6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164420)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:04 UTC

Chemfont ID

CFc000164420

Molecule Identification

Common Name

6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₁H₁₇NO₁₀

Average Molecular Weight

323.254

Monoisotopic Molecular Weight

323.085245751

IUPAC Name

6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H17NO10/c1-12-3(9(17)18)2-4(13)21-11-7(16)5(14)6(15)8(22-11)10(19)20/h3,5-8,11-12,14-16H,2H2,1H3,(H,17,18)(H,19,20)

InChI Key

FOHCWXUKNPKISP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

O-glucuronide
Aspartic acid or derivatives
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alpha-amino acid
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Oxane
Pyran
Monosaccharide
Hydroxy acid
Fatty acyl
Amino acid
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Organic oxide
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen 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	25.2 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-5.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.01	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	63.61 m³·mol⁻¹	ChemAxon
Polarizability	28.71 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

HMDB0184132

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-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000164420)

MOL for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000164420 (6-{[3-carboxy-3-(methylamino)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)