ChemFOnt: Showing chemical card for 6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000141521)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:59 UTC

Chemfont ID

CFc000141521

Molecule Identification

Common Name

6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond. Based on a literature review very few articles have been published on 6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₀N₂O₉

Average Molecular Weight

384.341

Monoisotopic Molecular Weight

384.116880232

IUPAC Name

6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CC(=O)C1=CC=CC=C1NC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C16H20N2O9/c17-7(15(23)24)5-9(19)6-3-1-2-4-8(6)18-14-12(22)10(20)11(21)13(27-14)16(25)26/h1-4,7,10-14,18,20-22H,5,17H2,(H,23,24)(H,25,26)

InChI Key

YMSGVYHKGJZTEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
1-n-glucuronide
Alkyl-phenylketone
Hexose monosaccharide
Butyrophenone
Glycosyl compound
N-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Phenylketone
Benzoyl
Gamma-keto acid
Phenylalkylamine
Aniline or substituted anilines
Aryl ketone
Aryl alkyl ketone
Secondary aliphatic/aromatic amine
Beta-hydroxy acid
Pyran
Benzenoid
Monocyclic benzene moiety
Oxane
Beta-aminoketone
Dicarboxylic acid or derivatives
Monosaccharide
Hydroxy acid
Keto acid
Vinylogous amide
Secondary alcohol
Amino acid or derivatives
Amino acid
Ketone
Organoheterocyclic compound
Oxacycle
Secondary amine
Carboxylic acid
Carboxylic acid derivative
Polyol
Primary aliphatic amine
Organic oxide
Amine
Organonitrogen compound
Alcohol
Carbonyl group
Organopnictogen compound
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	10.7 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.64	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	199.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.07 m³·mol⁻¹	ChemAxon
Polarizability	35.73 Å³	ChemAxon
Number of Rings	2	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

HMDB0161113

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-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000141521)

MOL for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000141521 (6-{[2-(3-amino-3-carboxypropanoyl)phenyl]amino}-3,4,5-trihydroxyoxane-2-carboxylic acid)