Basic information
- Standard SMILES
CC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccccc1- InChIKey
YRNMSDWCGDCPGU-BATSVXPKSA-N- Molecular formula
- C23H27NO4S
- Average molar mass
- 413.5 g/mol
- Monoisotopic mass
- 413.16607952
Names & identifiers
- Preferred name
- N-(2-acetylthiomethyl-1-oxo-3-phenylbutyl)alanine benzyl ester
- IUPAC
- benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoate
Names & synonyms
CHEMBL11459SCHEMBL7416451YRNMSDWCGDCPGU-BATSVXPKSA-NN-(2-acetylthiomethyl-1-oxo-3-phenylbutyl)alanine benzyl ester
Database identifiers
- PubChem CID
- 10409503
- ChEMBL
CHEMBL11459- Nikkaji
- J587.560I
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 97.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 541
Related reactions
2 records
Compound notes
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