Basic information
- CAS
313507-40-3- Standard SMILES
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl- InChIKey
YGGFYRCZFMDULE-VOJFVSQTSA-N- Molecular formula
- C21H26ClNO6
- Average molar mass
- 423.9 g/mol
- Monoisotopic mass
- 423.14486523
Names & identifiers
- Preferred name
- N-[(1,1-Dimethylethoxy)carbonyl]-L-isoleucine 6-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
- IUPAC
- (6-chloro-4-methyl-2-oxochromen-7-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
Names & synonyms
DTXSID801116597313507-40-3N-[(1,1-Dimethylethoxy)carbonyl]-L-isoleucine 6-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester6-Chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl N-(tert-butoxycarbonyl)-L-isoleucinate
Database identifiers
- CAS
313507-40-3- PubChem CID
- 1576516
- DTXSID
DTXSID801116597
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 90.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 671
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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