Basic information
- Standard SMILES
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1- InChIKey
CISRUJWHUVUTDI-MHZLTWQESA-N- Molecular formula
- C30H30N2O5
- Average molar mass
- 498.6 g/mol
Names & identifiers
- Preferred name
- (2S)-{[7-(4-tert-Butyl-phenoxy)-isoquinoline-3-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionic acid methyl ester
- IUPAC
- methyl (2S)-2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
Names & synonyms
SCHEMBL3991918CISRUJWHUVUTDI-MHZLTWQESA-N(2S)-{[7-(4-tert-Butyl-phenoxy)-isoquinoline-3-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionic acid methyl ester
Database identifiers
- PubChem CID
- 57717726
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 97.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 752
Related reactions
1 records
Compound notes
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