ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000136896)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:45 UTC

Chemfont ID

CFc000136896

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₀H₄₅N₃O₈S

Average Molecular Weight

607.76

Monoisotopic Molecular Weight

607.292736595

IUPAC Name

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C=O)=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1(O)C(C)(C)CCCC1(C)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C30H45N3O8S/c1-20(8-6-9-21(2)13-17-34)12-16-30(41)28(3,4)14-7-15-29(30,5)42-19-23(26(38)32-18-25(36)37)33-24(35)11-10-22(31)27(39)40/h6,8-9,12-13,16-17,22-23,41H,7,10-11,14-15,18-19,31H2,1-5H3,(H,32,38)(H,33,35)(H,36,37)(H,39,40)/b9-6+,16-12+,20-8+,21-13+

InChI Key

AJPUIJMGAILHKG-ZUAJUUCWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Retinoids

Direct Parent

Retinoids

Alternative Parents

Substituents

Alpha peptide
Retinoid skeleton
Diterpenoid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Hydroxy fatty acid
Branched fatty acid
Cyclohexanol
Fatty acyl
Dicarboxylic acid or derivatives
Enal
Tertiary alcohol
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organic oxygen compound
Organic nitrogen compound
Aldehyde
Alcohol
Carbonyl group
Organopnictogen compound
Amine
Organic oxide
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.0019 g/L	ALOGPS
logP	0.65	ALOGPS
logP	0.45	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	2.07	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.1 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	165.8 m³·mol⁻¹	ChemAxon
Polarizability	66.62 Å³	ChemAxon
Number of Rings	1	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

HMDB0156488

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-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000136896)

MOL for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000136896 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({2-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraen-1-yl]-2-hydroxy-1,3,3-trimethylcyclohexyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)