{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}boronic acid

• ChemBase ID: 294868
• Molecular Formular: C15H22BNO6
• Molecular Mass: 323.14928
• Monoisotopic Mass: 323.15401783
• SMILES: O=C(OC)[C@@H](NC(=O)OC(C)(C)C)Cc1ccc(B(O)O)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)B(O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22BNO6/c1-15(2,3)23-14(19)17-12(13(18)22-4)9-10-5-7-11(8-6-10)16(20)21/h5-8,12,20-21H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
• InChIKey: LCSWULUDYAPFHU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl]phenylboronic acid
• Synonyms: (S)-(4-(2-((tert-Butoxycarbonyl)amino)-3-methoxy-3-oxopropyl)phenyl)boronic acid

Database IDs

• CAS Number: 224824-22-0
• MDL Number: MFCD10698492
• PubChem SID: 180680399
• PubChem CID: 10567908

CALCULATED PROPERTIES

• Acid pKa: 8.752197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0626583
• LogD (pH = 7.4): 2.0441163
• Log P: 2.0629
• Molar Refractivity: 79.3039 cm^3
• Polarizability: 32.82394 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%