{4-[(1R)-1-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}boronic acid

• ChemBase ID: 815323
• Molecular Formular: C15H22BNO6
• Molecular Mass: 323.14928
• Monoisotopic Mass: 323.15401783
• SMILES: B(O)(O)c1ccc(cc1)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C[C@H](c1ccc(cc1)B(O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22BNO6/c1-15(2,3)23-14(19)17-12(9-13(18)22-4)10-5-7-11(8-6-10)16(20)21/h5-8,12,20-21H,9H2,1-4H3,(H,17,19)/t12-/m1/s1
• InChIKey: BZMAXZJBHAVVRB-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1R)-1-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(1R)-1-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl]phenylboronic acid
• Synonyms: (R)-4-(1-(tert-butoxycarbonylamino)-3-methoxy-3-oxopropyl)phenylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.748337
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8678563
• LogD (pH = 7.4): 1.8491521
• Log P: 1.8681
• Molar Refractivity: 79.1732 cm^3
• Polarizability: 32.82156 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%