ChemFOnt: Showing chemical card for Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- (CFc000224782)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:34 UTC

Chemfont ID

CFc000224782

Molecule Identification

Common Name

Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-

Definition

Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-, also known as 3-(naphthalene-2-sulfonamido)-3-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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 Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Naphthalene-2-sulfonamido)-3-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate	HMDB
3-(Naphthalene-2-sulphonamido)-3-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate	HMDB
3-(Naphthalene-2-sulphonamido)-3-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propanoic acid	HMDB

Chemical Formula

C₂₂H₂₂N₂O₅S

Average Molecular Weight

426.49

Monoisotopic Molecular Weight

426.12494299

IUPAC Name

3-(naphthalene-2-sulfonamido)-3-[(2-phenylethyl)carbamoyl]propanoic acid

Traditional Name

3-(naphthalene-2-sulfonamido)-3-[(2-phenylethyl)carbamoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(NS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26)

InChI Key

VMYREBYTVVSDDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
2-naphthalene sulfonamide
Alpha-amino acid amide
Naphthalene
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Organosulfonic acid amide
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0035 g/L	ALOGPS
logP	1.44	ALOGPS
logP	2.63	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.26 m³·mol⁻¹	ChemAxon
Polarizability	43.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0245246

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11203522

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22170993

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)- (CFc000224782)

MOL for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)

3D MOL for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)

3D SDF for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)

3D-SDF for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)

PDB for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)

3D PDB for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)

SMILES for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)

INCHI for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)

Structure for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)

3D Structure for CFc000224782 (Butanoic acid, 3-((2-naphthalenylsulfonyl)amino)-4-oxo-4-((2-phenylethyl)amino)-, (S)-)