ChemFOnt: Showing chemical card for 2-Benzamido-2-iodoacetic acid (CFc000232395)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:32 UTC

Chemfont ID

CFc000232395

Molecule Identification

Common Name

2-Benzamido-2-iodoacetic acid

Definition

2-Benzamido-2-iodoacetic acid belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review a significant number of articles have been published on 2-Benzamido-2-iodoacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Benzamido-2-iodoacetate	Generator

Chemical Formula

C₉H₈INO₃

Average Molecular Weight

305.071

Monoisotopic Molecular Weight

304.95489

IUPAC Name

2-iodo-2-(phenylformamido)acetic acid

Traditional Name

碘马尿酸

CAS Registry Number

Not Available

SMILES

OC(=O)C(I)NC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H8INO3/c10-7(9(13)14)11-8(12)6-4-2-1-3-5-6/h1-5,7H,(H,11,12)(H,13,14)

InChI Key

CCZLNXBCKWTPEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Alpha-amino acid or derivatives
Benzoyl
Alpha-halocarboxylic acid or derivatives
Alpha-halocarboxylic acid
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
Alkyl iodide
Alkyl halide
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	0.62 g/L	ALOGPS
logP	1.6	ALOGPS
logP	2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.42	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.7 m³·mol⁻¹	ChemAxon
Polarizability	22.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0252867

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28559716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53714767

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Benzamido-2-iodoacetic acid (CFc000232395)

MOL for CFc000232395 (2-Benzamido-2-iodoacetic acid)

3D MOL for CFc000232395 (2-Benzamido-2-iodoacetic acid)

3D SDF for CFc000232395 (2-Benzamido-2-iodoacetic acid)

3D-SDF for CFc000232395 (2-Benzamido-2-iodoacetic acid)

PDB for CFc000232395 (2-Benzamido-2-iodoacetic acid)

3D PDB for CFc000232395 (2-Benzamido-2-iodoacetic acid)

SMILES for CFc000232395 (2-Benzamido-2-iodoacetic acid)

INCHI for CFc000232395 (2-Benzamido-2-iodoacetic acid)

Structure for CFc000232395 (2-Benzamido-2-iodoacetic acid)

3D Structure for CFc000232395 (2-Benzamido-2-iodoacetic acid)