ChemFOnt: Showing chemical card for 6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000157012)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:25 UTC

Chemfont ID

CFc000157012

Molecule Identification

Common Name

6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₉H₂₁NO₁₂

Average Molecular Weight

455.372

Monoisotopic Molecular Weight

455.10637512

IUPAC Name

6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC(=O)CC(=O)C(=O)NC(CC2=CC=CC=C2)C(O)=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C19H21NO12/c21-10(16(26)20-9(17(27)28)6-8-4-2-1-3-5-8)7-11(22)31-19-14(25)12(23)13(24)15(32-19)18(29)30/h1-5,9,12-15,19,23-25H,6-7H2,(H,20,26)(H,27,28)(H,29,30)

InChI Key

BFUIRNPXAKYRGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
O-glucuronide
1-o-glucuronide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Glucuronic acid or derivatives
Hexose monosaccharide
3-phenylpropanoic-acid
Amphetamine or derivatives
Tricarboxylic acid or derivatives
Fatty acid ester
Beta-keto acid
Beta-hydroxy acid
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Pyran
Oxane
N-acyl-amine
Monosaccharide
Keto acid
Hydroxy acid
Fatty amide
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	1.19 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-0.87	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	216.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	98.55 m³·mol⁻¹	ChemAxon
Polarizability	41.56 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

HMDB0176604

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-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000157012)

MOL for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000157012 (6-({3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)