Basic information
- Standard SMILES
CCc1cc(NC(=O)C(CSC(C)=O)Cc2ccccc2)cc(C(=O)O)c1- InChIKey
XCCXMQUTUMWTPP-UHFFFAOYSA-N- Molecular formula
- C21H23NO4S
- Average molar mass
- 385.5 g/mol
- Monoisotopic mass
- 385.13477939
Names & identifiers
- Preferred name
- 3-[(2-Acetylthiomethyl-3-phenylpropionyl)amino]-5-ethylbenzoic acid
- IUPAC
- 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-5-ethylbenzoic acid
Names & synonyms
SCHEMBL7430576XCCXMQUTUMWTPP-UHFFFAOYSA-N3-[(2-acetylthiomethyl-3-phenylpropionyl)amino]-5-ethylbenzoic acid
Database identifiers
- PubChem CID
- 15670211
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 518
Related reactions
6 records
Compound notes
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