(βS)-β-[(1,1-tert-Butyloxycarbonyl)amino]-4-benzyloxy-benzenepropionic Aldehyde - CAS 1391068-17-9
Catalog: |
BB062053 |
Product Name: |
(βS)-β-[(1,1-tert-Butyloxycarbonyl)amino]-4-benzyloxy-benzenepropionic Aldehyde |
CAS: |
1391068-17-9 |
Synonyms: |
(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-phenylmethoxy-benzenepropionic Aldehyde |
IUPAC Name: | tert-butyl N-[(1S)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate |
Description: | Used in the preparation of Maraviroc (M193000) and its derivatives. |
Molecular Weight: | 355.43 |
Molecular Formula: | C21H25NO4 |
Canonical SMILES: | CC(C)(C)OC(=O)NC(CC=O)C1=CC=C(C=C1)OCC2=CC=CC=C2 |
InChI: | InChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-19(13-14-23)17-9-11-18(12-10-17)25-15-16-7-5-4-6-8-16/h4-12,14,19H,13,15H2,1-3H3,(H,22,24)/t19-/m0/s1 |
InChI Key: | CIYSXAMDUAWENL-IBGZPJMESA-N |
Appearance: | Light Yellow Solid |
Complexity: | 432 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 355.17835828 |
Formal Charge: | 0 |
Heavy Atom Count: | 26 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 355.17835828 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 64.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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