Basic information
- Standard SMILES
CCOC(=O)C(CC(C)C)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1- InChIKey
KGLIRZRDGPAQQA-ZVAWYAOSSA-N- Molecular formula
- C20H30N2O5S2
- Average molar mass
- 442.6 g/mol
- Monoisotopic mass
- 442.15961441
Names & identifiers
- Preferred name
- 2-{[(3r)-4-(4-Toluenesulfonyl)thiomorpholine-3-carbonyl]amino}-4-methyl-pentanoic acid ethyl ester
- IUPAC
- ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate
Names & synonyms
SCHEMBL5355539KGLIRZRDGPAQQA-ZVAWYAOSSA-N2-{[(3r)-4-(4-toluenesulfonyl)thiomorpholine-3-carbonyl]amino}-4-methyl-pentanoic acid ethyl ester
Database identifiers
- PubChem CID
- 69415283
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 654
Related reactions
1 records
Compound notes
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