ChemFOnt: Showing chemical card for Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- (CFc000236641)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:20 UTC

Chemfont ID

CFc000236641

Molecule Identification

Common Name

Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-

Definition

Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-, also known as 2-((3-iodo-4-hydroxy)phenylmethyl)-4-N-(3-(hydroxyamino-3-oxo-1-phenylmethyl)propyl)amino-4-oxobutanoic acid or 3-{[1-(dihydroxycarbonimidoyl)-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-2-[(4-hydroxy-3-iodophenyl)methyl]propanoate, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{[1-(dihydroxycarbonimidoyl)-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-2-[(4-hydroxy-3-iodophenyl)methyl]propanoate	HMDB
2-((3-Iodo-4-hydroxy)phenylmethyl)-4-N-(3-(hydroxyamino-3-oxo-1-phenylmethyl)propyl)amino-4-oxobutanoic acid	HMDB

Chemical Formula

C₂₁H₂₃IN₂O₆

Average Molecular Weight

526.327

Monoisotopic Molecular Weight

526.06008

IUPAC Name

2-[(4-hydroxy-3-iodophenyl)methyl]-3-{[1-(hydroxycarbamoyl)-3-phenylpropan-2-yl]carbamoyl}propanoic acid

Traditional Name

2-[(4-hydroxy-3-iodophenyl)methyl]-3-{[1-(hydroxycarbamoyl)-3-phenylpropan-2-yl]carbamoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

ONC(=O)CC(CC1=CC=CC=C1)NC(=O)CC(CC1=CC(I)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C21H23IN2O6/c22-17-10-14(6-7-18(17)25)8-15(21(28)29)11-19(26)23-16(12-20(27)24-30)9-13-4-2-1-3-5-13/h1-7,10,15-16,25,30H,8-9,11-12H2,(H,23,26)(H,24,27)(H,28,29)

InChI Key

SPYDLFCJSOZVCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

3-phenylpropanoic-acid
Beta amino acid or derivatives
Amphetamine or derivatives
2-iodophenol
2-halophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Iodobenzene
Halobenzene
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Secondary carboxylic acid amide
Hydroxamic acid
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	2.48	ALOGPS
logP	2.74	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.28 m³·mol⁻¹	ChemAxon
Polarizability	46.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257117

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

117148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132708

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo- (CFc000236641)

MOL for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D MOL for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D SDF for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D-SDF for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

PDB for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D PDB for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

SMILES for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

INCHI for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

Structure for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)

3D Structure for CFc000236641 (Benzenepropanoic acid, 4-hydroxy-alpha-(2-((3-(hydroxyamino)-3-oxo-1-(phenylmethyl)propyl)amino)-2-oxoethyl)-3-iodo-)