ChemFOnt: Showing chemical card for 3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid (CFc000155322)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:40 UTC

Chemfont ID

CFc000155322

Molecule Identification

Common Name

3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid

Definition

3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoate	Generator

Chemical Formula

C₃₀H₃₆N₄O₆

Average Molecular Weight

548.64

Monoisotopic Molecular Weight

548.263484895

IUPAC Name

3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid

Traditional Name

3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(OC1=CC=C(C=CN=C(O)C(N)CC2=CNC3=CC=CC=C23)C=C1)C(NC(=O)C(=O)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C30H36N4O6/c1-17(2)26(35)29(37)34-25(30(38)39)27(18(3)4)40-21-11-9-19(10-12-21)13-14-32-28(36)23(31)15-20-16-33-24-8-6-5-7-22(20)24/h5-14,16-18,23,25,27,33H,15,31H2,1-4H3,(H,32,36)(H,34,37)(H,38,39)

InChI Key

RNZMEKQWELTWAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-alkylindole
Indole or derivatives
Indole
Phenoxy compound
Styrene
Phenol ether
Aralkylamine
Alkyl aryl ether
Fatty acyl
Benzenoid
Substituted pyrrole
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Amino acid
Secondary carboxylic acid amide
Ketone
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	1.29	ALOGPS
logP	1.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.37	ChemAxon
pKa (Strongest Basic)	9.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	150.55 m³·mol⁻¹	ChemAxon
Polarizability	59.41 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

HMDB0174914

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-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid (CFc000155322)

MOL for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)

3D MOL for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)

3D SDF for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)

3D-SDF for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)

PDB for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)

3D PDB for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)

SMILES for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)

INCHI for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)

Structure for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)

3D Structure for CFc000155322 (3-[4-(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}ethenyl)phenoxy]-4-methyl-2-(3-methyl-2-oxobutanamido)pentanoic acid)