N,S-Diacetyl-L-cysteine methyl ester
Basic information
- CAS
19547-88-7- Standard SMILES
COC(=O)[C@H](CSC(C)=O)NC(C)=O- InChIKey
AIDHMQPGKCFCHV-ZETCQYMHSA-N- Molecular formula
- C8H13NO4S
- Average molar mass
- 219.26 g/mol
- Monoisotopic mass
- 219.05652907
Overview
RN given refers to (L)-isomer; RN for cpd without isomeric designation not avail 4/91
Names & identifiers
- Preferred name
- N,S-Diacetyl-L-cysteine methyl ester
- IUPAC
- methyl (2R)-2-acetamido-3-acetylsulfanylpropanoate
- English name
- N,S-DIACETYL-L-CYSTEINE METHYL ESTER
- Molecular formula
- C8H13NO4S
- Molecular weight
- 219.26
Names & synonyms
19547-88-7N,S-Diacetyl-L-cysteine methyl esterN,S-Diacetylcysteine methyl ester37X3OTM55NNSDCMERefChem:817865243-146-2Methyl N,S-diacetyl-L-cysteinate(R)-Methyl 2-acetamido-3-(acetylthio)propanoatemethyl (2R)-2-acetamido-3-acetylsulfanylpropanoateMETHYL (2R)-3-(ACETYLSULFANYL)-2-ACETAMIDOPROPANOATEMETHYL DACISTEINE
Show more names
MucothiolAcetylcysteine Impurity 25n,s-diacetylcysteinemethylesterl-Cysteine, N,S-diacetyl-, methyl esterN,S-DIACETYL-L-CYSTEINE METHYL ESTER, 98 %N,S-Diacetylcysteine methyl ester USP/EP/BP
UNII-37X3OTM55NN,S-DIACETYL METHYL CYSTEINATEEINECS 243-146-2methyl (2R)-2-(acetylamino)-3-acetylthiopropanoateSCHEMBL5656969DTXSID30941316METHYL DACISTEINE [WHO-DD]MFCD00040962
Database identifiers
- CAS
19547-88-7- PubChem CID
- 88148
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 97.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 97 · 97-100 °C(lit.)
- Boiling point
- 379.4 · 379.4±32.0 °C(Predicted)
- Density
- 1.208 · 1.208±0.06 g/cm3(Predicted)
- pka
- 14.09 · 14.09±0.46(Predicted)
- FDA UNII
- 37 X3OTM55N · 37X3OTM55N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (50%)
Safety data
- wgk
- 3
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-37/39
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesMucothiol, a cysteine derivative has been found to possess NDM-1 inhibition activity. It also has been researched for reducing relapse of addictive behavior.
Suppliers
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Compound notes
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