ChemFOnt: Showing chemical card for 2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid (CFc000129848)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:01 UTC

Chemfont ID

CFc000129848

Molecule Identification

Common Name

2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid

Definition

2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on 2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoate	Generator

Chemical Formula

C₁₉H₂₃NO₅

Average Molecular Weight

345.395

Monoisotopic Molecular Weight

345.157622845

IUPAC Name

2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid

Traditional Name

2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid

CAS Registry Number

Not Available

SMILES

CNC(OC)C(O)(C(C(O)C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H23NO5/c1-20-18(25-2)19(24,14-11-7-4-8-12-14)15(16(21)17(22)23)13-9-5-3-6-10-13/h3-12,15-16,18,20-21,24H,1-2H3,(H,22,23)

InChI Key

LTHNLEJUURQBOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Delta amino acid or derivatives
3-phenylpropanoic-acid
Alpha-hydroxy acid
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Hemiaminal
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid
Alcohol
Organonitrogen compound
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149439)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.43 g/L	ALOGPS
logP	1.03	ALOGPS
logP	-0.69	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.02 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.44 m³·mol⁻¹	ChemAxon
Polarizability	35.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0149439

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 2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid (CFc000129848)

MOL for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D MOL for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D SDF for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D-SDF for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)

PDB for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D PDB for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)

SMILES for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)

INCHI for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)

Structure for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)

3D Structure for CFc000129848 (2,4-dihydroxy-5-methoxy-5-(methylamino)-3,4-diphenylpentanoic acid)