S20   Click here for help

GtoPdb Ligand ID: 2773

Synonyms: S20 (racemate) | S20 racemic mixture
Compound class: Synthetic organic
Comment: This ligand entry does not specifiy stereochemistry and represents the racemic mixture preparation of S20. This compound has also been used experimentally in a (+)-form (represented in our (+)-S20 ligand entry) and a (-)-form (PubChem CID 11610612).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 67.43
Molecular weight 380.21
XLogP 4.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(NC(=O)C1(C)CC1C(c1ccccc1)NC(=O)OCc1ccccc1)C
Isomeric SMILES CC(NC(=O)C1(C)CC1C(c1ccccc1)NC(=O)OCc1ccccc1)C
InChI InChI=1S/C23H28N2O3/c1-16(2)24-21(26)23(3)14-19(23)20(18-12-8-5-9-13-18)25-22(27)28-15-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,27)
InChI Key ONJDWAYKGBYQHM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
Synonyms Click here for help
S20 (racemate) | S20 racemic mixture
Database Links Click here for help
GtoPdb PubChem SID 135650964
PubChem CID 56947089
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