ChemFOnt: Showing chemical card for 2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid (CFc000105912)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:04 UTC

Chemfont ID

CFc000105912

Molecule Identification

Common Name

2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Definition

2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-c-hydroxycarbonimidoyl]ethyl]-c-hydroxycarbonimidoyl}butanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-{3-[(3,3-dimethyloxiran-2-yl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid. It is generated by Glutathione S-transferase P (P09211) enzyme via a gsh-conjugation-of-epoxide reaction. This gsh-conjugation-of-epoxide occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
2-Amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulphanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
2-Amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulphanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid	Generator

Chemical Formula

C₂₄H₃₅N₃O₁₂S

Average Molecular Weight

589.61

Monoisotopic Molecular Weight

589.194144753

IUPAC Name

2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

None

SMILES

COC1=C(CC(O)C(C)(C)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C(O)=CC(O)=C1CC(O)=O

InChI Identifier

InChI=1S/C24H35N3O12S/c1-24(2,17(30)6-11-15(28)8-16(29)12(7-19(32)33)21(11)39-3)40-10-14(22(36)26-9-20(34)35)27-18(31)5-4-13(25)23(37)38/h8,13-14,17,28-30H,4-7,9-10,25H2,1-3H3,(H,26,36)(H,27,31)(H,32,33)(H,34,35)(H,37,38)

InChI Key

RZQHGPRGZNSTOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
2(hydroxyphenyl)acetic acid
Alpha-amino acid
Alpha-amino acid or derivatives
Methoxyphenol
Tricarboxylic acid or derivatives
Anisole
Methoxybenzene
Phenoxy compound
Resorcinol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Secondary alcohol
Amino acid
Dialkylthioether
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Alcohol
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125503)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	9.15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	273.02 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	141.08 m³·mol⁻¹	ChemAxon
Polarizability	58.01 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

HMDB0125503

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084384

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

131832005

PDB ID

Not Available

ChEBI ID

185373

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid (CFc000105912)

MOL for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)

3D MOL for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)

3D SDF for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)

3D-SDF for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)

PDB for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)

3D PDB for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)

SMILES for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)

INCHI for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)

Structure for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)

3D Structure for CFc000105912 (2-amino-4-{[2-({4-[3-(carboxymethyl)-4,6-dihydroxy-2-methoxyphenyl]-3-hydroxy-2-methylbutan-2-yl}sulfanyl)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid)