| CAS Number | 170492-62-3 |
| Catalog Number | AG01EKUT |
| Chemical Name | 3-{[(tert-butoxy)carbonyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylic acid |
| IUPAC Name | 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid |
| InChI | InChI=1S/C16H20N2O5/c1-16(2,3)23-15(22)18-12-7-4-9-8-10(14(20)21)5-6-11(9)17-13(12)19/h5-6,8,12H,4,7H2,1-3H3,(H,17,19)(H,18,22)(H,20,21) |
| InChI Key | WFLUUWRASKUXOU-UHFFFAOYSA-N |
| MDL Number | MFCD31421655 |
| Molecular Formula | C16H20N2O5 |
| Molecular Weight | 320.3404 |
| SMILES | CC(OC(NC1C(=O)NC2=C(C=C(C(O)=O)C=C2)CC1)=O)(C)C |
| Synonyms | AKOS034070587,
170492-62-3,
3-{[(tert-butoxy)carbonyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylic acid,
|
| Complexity | 485 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 320.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 320.345g/mol |
| Monoisotopic Mass | 320.137g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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