{4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 87779
• Molecular Formular: C14H21BN2O5
• Molecular Mass: 308.13794
• Monoisotopic Mass: 308.15435218
• SMILES: B(c1ccc(cc1)C(=O)NCCNC(=O)OC(C)(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCCNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C14H21BN2O5/c1-14(2,3)22-13(19)17-9-8-16-12(18)10-4-6-11(7-5-10)15(20)21/h4-7,20-21H,8-9H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: UGXDZSTUJOMASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-({2-[(tert-butoxycarbonyl)amino]ethyl}carbamoyl)phenylboronic acid
• Synonyms: (4-((2-((tert-Butoxycarbonyl)amino)ethyl)carbamoyl)phenyl)boronic acid; 4-[(2-BOC-Amino)ethylcarbamoyl]benzeneboronic acid; 4-[(2-Aminoethyl)carbamoyl]benzeneboronic acid, N2-BOC protected 98%

Database IDs

• CAS Number: 860626-05-7
• MDL Number: MFCD09258752
• PubChem SID: 162074819
• PubChem CID: 44119189

CALCULATED PROPERTIES

• Acid pKa: 8.598137
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0321555
• LogD (pH = 7.4): 1.0059571
• Log P: 1.0325
• Molar Refractivity: 77.4014 cm^3
• Polarizability: 31.21072 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%