ChemFOnt: Showing chemical card for 2-Pentanamido-3-phenylpropanoic acid (CFc000075057)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:16 UTC

Chemfont ID

CFc000075057

Molecule Identification

Common Name

2-Pentanamido-3-phenylpropanoic acid

Definition

2-pentanamido-3-phenylpropanoic acid is classified as a phenylalanine or a Phenylalanine derivative. Phenylalanines 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. 2-pentanamido-3-phenylpropanoic acid is considered to be a practically insoluble (in water) and a weak acidic compound. 2-pentanamido-3-phenylpropanoic acid can be found in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Pentanamido-3-phenylpropanoate	Generator

Chemical Formula

C₁₄H₁₉NO₃

Average Molecular Weight

249.31

Monoisotopic Molecular Weight

249.136493476

IUPAC Name

2-[(1-hydroxypentylidene)amino]-3-phenylpropanoic acid

Traditional Name

2-[(1-hydroxypentylidene)amino]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)

InChI Key

YXQLJEQFZUMUPB-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
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Feces (PMID: 27275383)

Source

Exogenous

Exogenous (HMDB: HMDB0094646)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.25	ALOGPS
logP	3.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.91 m³·mol⁻¹	ChemAxon
Polarizability	26.74 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

HMDB0094646

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14753835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13890535

PDB ID

Not Available

ChEBI ID

189895

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Pentanamido-3-phenylpropanoic acid (CFc000075057)

MOL for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)

3D MOL for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)

3D SDF for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)

3D-SDF for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)

PDB for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)

3D PDB for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)

SMILES for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)

INCHI for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)

Structure for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)

3D Structure for CFc000075057 (2-Pentanamido-3-phenylpropanoic acid)