CAS 874291-03-9|4-[(Isobutylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%|3-(2-methylpropyl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea|3-(2-methylpropyl)-1-[4-(tetramethyl-1,3,2...

General Information

Structure

Molecular Formula

C₁₇H₂₇BN₂O₃

Molecular Mass

318.21888

Exact Mass

318.21147313

Charge

InChI

InChI=1S/C17H27BN2O3/c1-12(2)11-19-15(21)20-14-9-7-13(8-10-14)18-22-16(3,4)17(5,6)23-18/h7-10,12H,11H2,1-6H3,(H2,19,20,21)

InChIKey

CSTLSBXZBKRPIS-UHFFFAOYSA-N

Canonic Smiles

CC(CNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C

Isomeric Smiles

O1B(c2ccc(cc2)NC(=O)NCC(C)C)OC(C1(C)C)(C)C

Calculated Properties

JChem

Acid pKa

12.746783

H Acceptors

H Donor

LogD (pH = 5.5)

4.4151

LogD (pH = 7.4)

4.415098

Log P

4.4151

Molar Refractivity

87.8937

Polarizability

35.53671

Polar Surface Area

59.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-(3-Isobutylureido)phenylboronic acid, pinacol ester4-[(Isobutylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%1-Isobutyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea4-(3-异丁基脲)苯硼酸频哪酯4-(3-Isobutylureido)benzeneboronic acid pinacol ester

IUPAC Traditional name

3-(2-methylpropyl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

IUPAC name

3-(2-methylpropyl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Names and Identifiers

Registration numbers

PubChem CID

44119173

PubChem SID

162074660

MDL Number

MFCD09027289