Basic information
- CAS
956332-84-6- Standard SMILES
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)C2CCCCC2)C(C)C)cc1- InChIKey
BKDURKNFSNUSEW-IBGZPJMESA-N- Molecular formula
- C21H30N2O6S
- Average molar mass
- 438.5 g/mol
- Monoisotopic mass
- 438.18245785
Names & identifiers
- Preferred name
- 2-[(Cyclohexanecarbonyl)amino]-2-oxoethyl N-(4-methylbenzene-1-sulfonyl)-L-valinate
- IUPAC
- [2-(cyclohexanecarbonylamino)-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
Names & synonyms
MLS002249414CHEMBL1901576DTXSID601329518HMS3088J09AKOS034826743SMR001316846SR-01000049481SR-01000049481-1Z569616032-[(Cyclohexanecarbonyl)amino]-2-oxoethyl N-(4-methylbenzene-1-sulfonyl)-L-valinate[2-(cyclohexanecarbonylamino)-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate956332-84-6
Database identifiers
- CAS
956332-84-6- PubChem CID
- 16242555
- DTXSID
DTXSID601329518- ChEMBL
CHEMBL1901576
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 701
Experimental & physicochemical properties
Solubility11.4 [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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