Benzyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate

Basic Information

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CAS Number

81110-73-8

Molecular Formula

C21H23NO4S

Molecular Weight

385.49 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Powder

Melting Point

89°C

Boiling Point

574.5°C at 760 mmHg

Density

1.206

Flash Point

301.2 °C

Solubility

DMSO: ≥44mg/mL

Refractive Index

1.601

Vapor Pressure

0.0±1.6 mmHg at 25°C

SMILES

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CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)

InChIKey

ODUOJXZPIYUATO-UHFFFAOYSA-N

LogP

2.9846000000000013

Topological Polar Surface Area

72.47 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

485

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H400 Very toxic to aquatic life
Hazardous to the aquatic environment, acute hazard

Synonyms & References

English

Racecadotril [INN:BAN]
NCGC00179511-01
CPD000449320
(2-ACETYLSULFANYLMETHYL-3-PHENYL-PROPIONYLAMINO)-ACETIC ACID BENZYL ESTER
Benzyl 2-[3-(Acetylthio)-2-benzylpropanamido]acetate
Glycine, N-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, phenylmethyl ester, (+-)-
(+-)-N-(alpha-(Mercaptomethyl)hydrocinnamoyl)glycine, benzyl ester, acetate (ester)
FT-0602523
Benzyl N-[3-(Acetylthio)-2-benzylpropionyl]glycinate
Racecadotril (Acetorphan)
Racecadotril [INN]
FT-0700652
REDOTIL
Pharmakon1600-01502331
HMS3656C10
CCG-213824
HMS3884F04
benzyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
Prestwick0_000626
A840045
Racecadotril for peak identification, European Pharmacopoeia (EP) Reference Standard
HY-17399
BR164305
D08464
DB11696
(+-)-N-(2-((Acetylthio)methyl)-1-oxo-3-phenylpropyl)glycine phenylmethyl ester
N-[3-(Acetylthio)-2-benzylpropionyl]glycine Benzyl Ester
GTPL11654
benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
N-[3-Acetylthio-2-benzylpropanoyl]glycine benzyl ester
SCHEMBL373243

MDL Number

MFCD00865520

Customs Code

2930909090

FAQ

What is Benzyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate (CAS: 81110-73-8)?

Benzyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate (CAS: 81110-73-8) is a synthetic organic compound with the chemical formula C22H27NO5S. It is a derivative of glycine and contains both acetylsulfanyl and benzyl groups, contributing to its structural complexity. This compound is known for its potential applications in pharmaceutical and chemical research due to its functional groups and biological activity.

What are the main uses of Benzyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate (CAS: 81110-73-8)?

Benzyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate (CAS: 81110-73-8) is primarily used in pharmaceutical research as a potential inhibitor or modulator of enzymes involved in disease processes. It may also find applications in the synthesis of other complex molecules, drug delivery systems, and as a building block in organic chemistry. Its unique structure makes it relevant in the development of novel therapeutic agents.

Is Benzyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate (CAS: 81110-73-8) safe?

Benzyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate (CAS: 81110-73-8) is generally considered safe when handled properly, but it should be treated with caution as it may have toxic effects if ingested or inhaled. Protective measures such as gloves, goggles, and ventilation should be used during handling. Safety data sheets (SDS) for this compound should be consulted for detailed handling and exposure guidelines.

How should Benzyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate (CAS: 81110-73-8) be stored?

Benzyl N-[3-(acetylsulfanyl)-2-benzylpropanoyl]glycinate (CAS: 81110-73-8) should be stored in a cool, dry, and dark place, away from moisture and light exposure. It is best kept in a sealed container at a temperature below 25°C to maintain stability. Avoid contact with incompatible substances and ensure proper labeling for safe handling and storage.