tert-butyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

• ChemBase ID: 797212
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)N)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C[C@@H]([C@H](Cc1ccccc1)N)O)Cc1ccccc1
• InChI: InChI=1S/C23H32N2O3/c1-23(2,3)28-22(27)25-19(14-17-10-6-4-7-11-17)16-21(26)20(24)15-18-12-8-5-9-13-18/h4-13,19-21,26H,14-16,24H2,1-3H3,(H,25,27)/t19-,20-,21-/m0/s1
• InChIKey: UKFHOTNATOJBKZ-ACRUOGEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
• Synonyms: tert-Butyl ((2S,4S,5S)-5-aMino-4-hydroxy-1,6-diphenylhexan-2-yl)carbaMate

Database IDs

• CAS Number: 144163-85-9

CALCULATED PROPERTIES

• Acid pKa: 14.443054
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.70471585
• LogD (pH = 7.4): 1.9039962
• Log P: 3.6450822
• Molar Refractivity: 111.6451 cm^3
• Polarizability: 44.155693 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%