tert-butyl N-[(1S)-1-[4-(benzyloxy)phenyl]-3-oxopropyl]carbamate

• ChemBase ID: 163482
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1c(ccc(c1)[C@H](CC=O)NC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: O=CC[C@@H](c1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C
• 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
• InChIKey: CIYSXAMDUAWENL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-[4-(benzyloxy)phenyl]-3-oxopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-[4-(benzyloxy)phenyl]-3-oxopropyl]carbamate
• Synonyms: (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-phenylmethoxy-benzenepropionic Aldehyde; (βS)-β-[(1,1-tert-Butyloxycarbonyl)amino]-4-benzyloxy-benzenepropionic Aldehyde

Database IDs

• PubChem SID: 162257617
• PubChem CID: 71314454

CALCULATED PROPERTIES

• Acid pKa: 13.722503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7740602
• LogD (pH = 7.4): 3.7740602
• Log P: 3.7740602
• Molar Refractivity: 100.009 cm^3
• Polarizability: 39.13598 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - B693605

Used in the preparation of Maraviroc (M193000) and its derivatives.