Basic information
- CAS
956042-48-1- Standard SMILES
Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1- InChIKey
FQNZDRXLEHUBFV-SFHVURJKSA-N- Molecular formula
- C20H22N2O4
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.15795719
Names & identifiers
- Preferred name
- N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
- IUPAC
- N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
Names & synonyms
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamideMLS002245871CHEMBL1714512DTXSID901322597HMS3081C08AKOS034827269956042-48-1SMR001309504Z57004500N-{(2S)-1-[(2H-1,3-Benzodioxol-5-yl)amino]-3-methyl-1-oxobutan-2-yl}-3-methylbenzamide
Database identifiers
- CAS
956042-48-1- PubChem CID
- 2084994
- DTXSID
DTXSID901322597- ChEMBL
CHEMBL1714512
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 76.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 510
Experimental & physicochemical properties
Solubility5.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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