(4-tert-Butylphenyl)methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
Basic information
- CAS
92598-99-7- Standard SMILES
CC[C@H](C(=O)OCc1ccc(C(C)(C)C)cc1)[C@H](CO)Cc1cncn1C- InChIKey
WJAWPZXDIQDIMG-PXNSSMCTSA-N- Molecular formula
- C22H32N2O3
- Average molar mass
- 372.5 g/mol
- Monoisotopic mass
- 372.24129289
Names & identifiers
- Preferred name
- (4-tert-Butylphenyl)methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
- IUPAC
- (4-tert-butylphenyl)methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
Names & synonyms
CHEMBL177902DTXSID301025141(4-tert-Butylphenyl)methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate92598-99-7
Database identifiers
- CAS
92598-99-7- PubChem CID
- 44385752
- DTXSID
DTXSID301025141- ChEMBL
CHEMBL177902- Nikkaji
- J1.588.872E
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 455
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Compound notes
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