Basic information
- CAS
92598-93-1- Standard SMILES
CC[C@H](C(=O)OCc1ccc(C)cc1)[C@H](CO)Cc1cncn1C- InChIKey
BXBUTEYIQDUQRK-WMZOPIPTSA-N- Molecular formula
- C19H26N2O3
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.1943427
Names & identifiers
- Preferred name
- (4-Methylphenyl)methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
- IUPAC
- (4-methylphenyl)methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
Names & synonyms
CHEMBL369195DTXSID301025139(4-Methylphenyl)methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate92598-93-1
Database identifiers
- CAS
92598-93-1- PubChem CID
- 44385683
- DTXSID
DTXSID301025139- ChEMBL
CHEMBL369195- Nikkaji
- J1.588.832F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 383
Experimental & physicochemical properties
LogP2.46
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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