Basic information
- Standard SMILES
Cc1ccc(CS[C@H](c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1- InChIKey
OJVMVGVBLUQGPR-RBUKOAKNSA-N- Molecular formula
- C22H27NO4S
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.16607952
Names & identifiers
- Preferred name
- (2R,3R)-2-((tert-butyloxycarbonyl)amino)-3-((4-methylbenzyl)thio)-3-phenylpropionic acid
- IUPAC
- (2R,3R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
Names & synonyms
SCHEMBL3385422OJVMVGVBLUQGPR-RBUKOAKNSA-N(2R,3R)-2-((tert-butyloxycarbonyl)amino)-3-((4-methylbenzyl)thio)-3-phenylpropionic acid
Database identifiers
- PubChem CID
- 15747432
- Nikkaji
- J473.949C
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 505
Related reactions
1 records
Compound notes
Loading…