ChemFOnt: Showing chemical card for 3-Carbamoyl-2-phenylpropionic acid (CFc000040807)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:28 UTC

Chemfont ID

CFc000040807

Molecule Identification

Common Name

3-Carbamoyl-2-phenylpropionic acid

Definition

834

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carbamoyl-2-phenylpropionate	Generator
3-Carbamoyloxy-2-phenylpropionic acid	HMDB
CPPA-3,2	HMDB

Chemical Formula

C₁₀H₁₁NO₄

Average Molecular Weight

209.1986

Monoisotopic Molecular Weight

209.068807845

IUPAC Name

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanoic acid

Traditional Name

3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanoic acid

CAS Registry Number

139262-66-1

SMILES

OC(=N)OCC(C(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)

InChI Key

AYRIVCKWIAUVOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carbamic acid ester
Carbonic acid derivative
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
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:80589 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060367)

Organ

Liver (HMDB: HMDB0060367)
Kidney (HMDB: HMDB0060367)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060367)

Source

Endogenous

Endogenous (HMDB: HMDB0060367)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Felbamate Metabolism Pathway (PathBank: SMP0000633)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.81	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	4.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.75 m³·mol⁻¹	ChemAxon
Polarizability	20.31 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

HMDB0060367

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

C16591

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3025746

PDB ID

Not Available

ChEBI ID

80589

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Carbamoyl-2-phenylpropionic acid (CFc000040807)

MOL for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)

3D MOL for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)

3D SDF for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)

3D-SDF for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)

PDB for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)

3D PDB for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)

SMILES for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)

INCHI for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)

Structure for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)

3D Structure for CFc000040807 (3-Carbamoyl-2-phenylpropionic acid)