(2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol

• ChemBase ID: 166814
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: c1(C[C@@H]([C@H](C[C@H](Cc2ccccc2)N)O)N)ccccc1
• Canonical SMILES: N[C@H](C[C@@H]([C@H](Cc1ccccc1)N)O)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O/c19-16(11-14-7-3-1-4-8-14)13-18(21)17(20)12-15-9-5-2-6-10-15/h1-10,16-18,21H,11-13,19-20H2/t16-,17-,18-/m0/s1
• InChIKey: BIZHLXOOWGXFLC-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol
• IUPAC Traditional name: (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol
• Synonyms: (αS,γS)-γ-Amino-α-[(1S)-1-amino-2-phenylethyl]benzenebutanol Dihydrochloride; 2S,3S,5S-2,5-Diamino-3-hydroxy-1,6-diphenylhexane, Dihydrochloride

Database IDs

• CAS Number: 156769-85-6
• PubChem SID: 162260947
• PubChem CID: 10085299

CALCULATED PROPERTIES

• Acid pKa: 14.549851
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.8316774
• LogD (pH = 7.4): -2.0487547
• Log P: 2.1529849
• Molar Refractivity: 86.7721 cm^3
• Polarizability: 34.544262 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >270°C (dec.)

DETAILS

Toronto Research Chemicals - D416345

An intermediate in the synthesis of Ritonavir.