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

• ChemBase ID: 815328
• Molecular Formular: C21H26BNO6
• Molecular Mass: 399.24524
• Monoisotopic Mass: 399.18531796
• SMILES: B(O)(O)c1ccc(cc1)C[C@@H](C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)OC(C)(C)C)Cc1ccc(cc1)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C21H26BNO6/c1-21(2,3)29-19(24)18(13-15-9-11-17(12-10-15)22(26)27)23-20(25)28-14-16-7-5-4-6-8-16/h4-12,18,26-27H,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1
• InChIKey: KXTALCNKMLTHQB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.752202
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8392584
• LogD (pH = 7.4): 3.8207164
• Log P: 3.8395
• Molar Refractivity: 103.9165 cm^3
• Polarizability: 42.372486 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%