3-acetamido-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
Basic information
- CAS
788819-97-6- Standard SMILES
CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1- InChIKey
VYGMEGYBTCBOAW-NVQXNPDNSA-N- Molecular formula
- C27H27ClN2O5
- Average molar mass
- 495 g/mol
- Monoisotopic mass
- 494.1608497
Names & identifiers
- Preferred name
- 3-acetamido-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
- IUPAC
- 3-acetamido-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
Names & synonyms
CHEMBL456353DTXSID601103839BDBM50273007788819-97-63-(Acetylamino)-5-[((7S)-7-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)oxy]benzoicAcid3-(Acetylamino)-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydro-2-naphthalenyl]oxy]benzoic acid
Database identifiers
- CAS
788819-97-6- PubChem CID
- 24949566
- DTXSID
DTXSID601103839- ChEMBL
CHEMBL456353
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 724
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…