ChemFOnt: Showing chemical card for (2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid (CFc000150943)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:33:52 UTC

Chemfont ID

CFc000150943

Molecule Identification

Common Name

(2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid

Definition

Based on a literature review very few articles have been published on (2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioate	Generator
(2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-4-hydroxy-2,7-dimethyloct-2-enedioate	Generator
(2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid	Generator

Chemical Formula

C₂₀H₃₁N₃O₁₁S

Average Molecular Weight

521.54

Monoisotopic Molecular Weight

521.167930004

IUPAC Name

(2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid

Traditional Name

(2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(O)C(CC(C)C(O)=O)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)=C(\C)C(O)=O

InChI Identifier

InChI=1S/C20H31N3O11S/c1-9(18(29)30)5-13(24)14(6-10(2)19(31)32)35-8-12(17(28)22-7-16(26)27)23-15(25)4-3-11(21)20(33)34/h5,10-14,24H,3-4,6-8,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)(H,31,32)(H,33,34)/b9-5+

InChI Key

WJSODOFGQYYYNY-WEVVVXLNSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.8	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.63 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	121.57 m³·mol⁻¹	ChemAxon
Polarizability	52.05 Å³	ChemAxon
Number of Rings	0	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

HMDB0170535

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 (2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid (CFc000150943)

MOL for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)

3D MOL for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)

3D SDF for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)

3D-SDF for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)

PDB for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)

3D PDB for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)

SMILES for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)

INCHI for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)

Structure for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)

3D Structure for CFc000150943 ((2E)-5-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4-hydroxy-2,7-dimethyloct-2-enedioic acid)