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

• ChemBase ID: 290711
• Molecular Formular: C24H24BNO6
• Molecular Mass: 433.26146
• Monoisotopic Mass: 433.16966789
• SMILES: O=C(OCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)Cc1ccc(B(O)O)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)OCc1ccccc1)Cc1ccc(cc1)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C24H24BNO6/c27-23(31-16-19-7-3-1-4-8-19)22(15-18-11-13-21(14-12-18)25(29)30)26-24(28)32-17-20-9-5-2-6-10-20/h1-14,22,29-30H,15-17H2,(H,26,28)/t22-/m0/s1
• InChIKey: MIMYRLDHXFTTII-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 866114-96-7
• PubChem SID: 180676242
• PubChem CID: 11690583

CALCULATED PROPERTIES

• Acid pKa: 8.7522
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.7820582
• LogD (pH = 7.4): 4.7635164
• Log P: 4.7823
• Molar Refractivity: 114.7235 cm^3
• Polarizability: 46.428707 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%