ChemFOnt: Showing chemical card for 3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid (CFc000150987)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:56 UTC

Chemfont ID

CFc000150987

Molecule Identification

Common Name

3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid

Definition

3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoate	Generator

Chemical Formula

C₃₄H₄₂N₄O₅

Average Molecular Weight

586.733

Monoisotopic Molecular Weight

586.315520468

IUPAC Name

3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid

Traditional Name

3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N)C(O)=NC=CC1=CC=C(OC(C(N=C(O)C(CC2=CC=CC=C2)N(C)C)C(O)=O)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C34H42N4O5/c1-5-23(2)29(35)33(40)36-21-20-24-16-18-27(19-17-24)43-31(26-14-10-7-11-15-26)30(34(41)42)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22,35H2,1-4H3,(H,36,40)(H,37,39)(H,41,42)

InChI Key

CVEIPIBJHFTGEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Isoleucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
N-acyl-amine
Fatty acyl
Fatty amide
Benzenoid
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Tertiary aliphatic amine
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	2.01	ALOGPS
logP	0.53	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.29	ChemAxon
pKa (Strongest Basic)	9.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.97 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	167.83 m³·mol⁻¹	ChemAxon
Polarizability	64.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0170579

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 3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid (CFc000150987)

MOL for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)

3D MOL for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)

3D SDF for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)

3D-SDF for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)

PDB for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)

3D PDB for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)

SMILES for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)

INCHI for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)

Structure for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)

3D Structure for CFc000150987 (3-(4-{2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]ethenyl}phenoxy)-2-{[2-(dimethylamino)-1-hydroxy-3-phenylpropylidene]amino}-3-phenylpropanoic acid)