ChemFOnt: Showing chemical card for 6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000161990)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:39 UTC

Chemfont ID

CFc000161990

Molecule Identification

Common Name

6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as alpha-amino acyl ester of carbohydrates. Alpha-amino acyl ester of carbohydrates are compounds containing an amino acid esterified with a carbohydrate. Based on a literature review very few articles have been published on 6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({2-[n'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₃H₂₁N₃O₁₀

Average Molecular Weight

379.322

Monoisotopic Molecular Weight

379.122693888

IUPAC Name

6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H21N3O10/c1-4(10(21)22)15-13(14)16(2)3-5(17)25-12-8(20)6(18)7(19)9(26-12)11(23)24/h4,6-9,12,18-20H,3H2,1-2H3,(H2,14,15)(H,21,22)(H,23,24)

InChI Key

FIMAAGRSHCPBMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-amino acyl ester of carbohydrates. Alpha-amino acyl ester of carbohydrates are compounds containing an amino acid esterified with a carbohydrate.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha-amino acyl ester of carbohydrates

Alternative Parents

Substituents

Alpha-amino acyl ester of carbohydrate
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alanine or derivatives
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Guanidine
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboximidamide
Polyol
Carboxylic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
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	3.02 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	10.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	209.94 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.66 m³·mol⁻¹	ChemAxon
Polarizability	33.82 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

HMDB0181582

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-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000161990)

MOL for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000161990 (6-({2-[N'-(1-carboxyethyl)-N-methylcarbamimidamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)