2-tert-Butoxycarbonylamino-3-methyl-pentanoic acid 3-(4-nitro-phenyl)-4-oxo-4H-chromen-7-yl ester
Basic information
- CAS
1396971-18-8- Standard SMILES
CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1- InChIKey
BTPJAGLGMDQWSP-UHFFFAOYSA-N- Molecular formula
- C26H28N2O8
- Average molar mass
- 496.5 g/mol
- Monoisotopic mass
- 496.18456586
Names & identifiers
- Preferred name
- 2-tert-Butoxycarbonylamino-3-methyl-pentanoic acid 3-(4-nitro-phenyl)-4-oxo-4H-chromen-7-yl ester
- IUPAC
- [3-(4-nitrophenyl)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
Names & synonyms
SMR0002122442-tert-Butoxycarbonylamino-3-methyl-pentanoic acid 3-(4-nitro-phenyl)-4-oxo-4H-chromen-7-yl ester1396971-18-8MLS000588640MLS003901872CHEMBL1440441DTXSID901115697HMS2533M12STL200170AKOS024285021ST0803003-(4-Nitrophenyl)-4-oxo-4H-1-benzopyran-7-yl N-(tert-butoxycarbonyl)isoleucinate
Show more names
3-(4-nitrophenyl)-4-oxo-4H-chromen-7-yl 2-((tert-butoxycarbonyl)amino)-3-methylpentanoate3-(4-nitrophenyl)-4-oxo-4H-chromen-7-yl N-(tert-butoxycarbonyl)isoleucinate3-(4-nitrophenyl)-4-oxochromen-7-yl 2-[(tert-butoxy)carbonylamino]-3-methylpen tanoateIsoleucine, N-[(1,1-dimethylethoxy)carbonyl]-, 3-(4-nitrophenyl)-4-oxo-4H-1-benzopyran-7-yl ester
Database identifiers
- CAS
1396971-18-8- PubChem CID
- 3758489
- DTXSID
DTXSID901115697- ChEMBL
CHEMBL1440441
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 866
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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