ChemFOnt: Showing chemical card for 6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000144555)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:46 UTC

Chemfont ID

CFc000144555

Molecule Identification

Common Name

6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-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-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(1-Amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₉H₂₆N₂O₁₁

Average Molecular Weight

458.42

Monoisotopic Molecular Weight

458.153659665

IUPAC Name

6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CN=C(O)CC(OC2OC(C(O)C(O)C2O)C(O)=O)C(N)C(O)=O)C=C1

InChI Identifier

InChI=1S/C19H26N2O11/c1-30-9-4-2-8(3-5-9)7-21-11(22)6-10(12(20)17(26)27)31-19-15(25)13(23)14(24)16(32-19)18(28)29/h2-5,10,12-16,19,23-25H,6-7,20H2,1H3,(H,21,22)(H,26,27)(H,28,29)

InChI Key

ADEUZHPZXWPHLG-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Secondary alcohol
Amino acid
Polyol
Acetal
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Organooxygen compound
Amine
Carbonyl group
Organonitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organic oxide
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen 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	2.43 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	103.09 m³·mol⁻¹	ChemAxon
Polarizability	44.16 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

HMDB0164147

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-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000144555)

MOL for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000144555 (6-[(1-amino-1-carboxy-3-{[(4-methoxyphenyl)methyl]-C-hydroxycarbonimidoyl}propan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)