N-Acetyl-S-2-chloroethyl-L-cysteine methyl ester
Basic information
- CAS
78774-17-1- Standard SMILES
COC(=O)C(CSCCCl)NC(C)=O- InChIKey
KJBPUKJOQNOICM-UHFFFAOYSA-N- Molecular formula
- C8H14ClNO3S
- Average molar mass
- 239.72 g/mol
- Monoisotopic mass
- 239.0382922
Names & identifiers
- Preferred name
- N-Acetyl-S-2-chloroethyl-L-cysteine methyl ester
- IUPAC
- methyl 2-acetamido-3-(2-chloroethylsulfanyl)propanoate
Names & synonyms
78774-17-1N-Acetyl-S-2-chloroethyl-L-cysteine methyl esterL-N-Acetyl-3-((2-chloroethyl)thio)alanine methyl esterALANINE, N-ACETYL-3-((2-CHLOROETHYL)THIO)-, METHYL ESTER, L-DTXSID201000003N-{3-[(2-Chloroethyl)sulfanyl]-1-methoxy-1-oxopropan-2-yl}ethanimidic acid
Database identifiers
- CAS
78774-17-1- PubChem CID
- 54268
- DTXSID
DTXSID201000003
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 201
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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