ChemFOnt: Showing chemical card for 6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000156617)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:44 UTC

Chemfont ID

CFc000156617

Molecule Identification

Common Name

6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₃₂N₄O₁₀

Average Molecular Weight

464.472

Monoisotopic Molecular Weight

464.211843246

IUPAC Name

6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H32N4O10/c1-7(21-17(30)22(5)18(2,3)4)20-14(27)8(19)6-9(23)31-16-12(26)10(24)11(25)13(32-16)15(28)29/h7-8,10-13,16,24-26H,6,19H2,1-5H3,(H,20,27)(H,21,30)(H,28,29)

InChI Key

QAVSQOYWWYYQMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Hexose monosaccharide
Beta amino acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Oxane
Monosaccharide
Pyran
Hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Isourea
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Primary aliphatic amine
Primary amine
Amine
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	0.86 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-5.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	227.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.31 m³·mol⁻¹	ChemAxon
Polarizability	46.45 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

HMDB0176209

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-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000156617)

MOL for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000156617 (6-{[3-amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)