ChemFOnt: Showing chemical card for 3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid (CFc000156972)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:22 UTC

Chemfont ID

CFc000156972

Molecule Identification

Common Name

3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid

Definition

3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(1-Carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoate	Generator

Chemical Formula

C₁₃H₁₃NO₆

Average Molecular Weight

279.248

Monoisotopic Molecular Weight

279.074287143

IUPAC Name

3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid

Traditional Name

3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C13H13NO6/c15-10(7-11(16)17)12(18)14-9(13(19)20)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,18)(H,16,17)(H,19,20)

InChI Key

PYYDCESFHOHEFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
Beta-keto acid
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
N-acyl-amine
Keto acid
Fatty amide
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Monocyclic benzene moiety
Secondary carboxylic acid amide
Ketone
Carboxamide group
Carboxylic acid
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

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.59 g/L	ALOGPS
logP	0.36	ALOGPS
logP	1.08	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	66.25 m³·mol⁻¹	ChemAxon
Polarizability	25.81 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

HMDB0176564

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 3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid (CFc000156972)

MOL for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)

3D MOL for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)

3D SDF for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)

3D-SDF for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)

PDB for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)

3D PDB for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)

SMILES for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)

INCHI for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)

Structure for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)

3D Structure for CFc000156972 (3-[(1-carboxy-2-phenylethyl)carbamoyl]-3-oxopropanoic acid)