dicyclohexylamino (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate

• ChemBase ID: 797071
• Molecular Formular: C39H50N2O4S
• Molecular Mass: 642.8903
• Monoisotopic Mass: 642.34912909
• SMILES: C(=O)([C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)ON(C1CCCCC1)C1CCCCC1
• Canonical SMILES: O=C([C@@H](NC(=O)OC(C)(C)C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)ON(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C39H50N2O4S/c1-38(2,3)44-37(43)40-35(36(42)45-41(33-25-15-7-16-26-33)34-27-17-8-18-28-34)29-46-39(30-19-9-4-10-20-30,31-21-11-5-12-22-31)32-23-13-6-14-24-32/h4-6,9-14,19-24,33-35H,7-8,15-18,25-29H2,1-3H3,(H,40,43)/t35-/m0/s1
• InChIKey: FGFNOZXKFLMCDJ-DHUJRADRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexylamino (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoate
• IUPAC Traditional name: dicyclohexylamino (2R)-2-[(tert-butoxycarbonyl)amino]-3-[(triphenylmethyl)sulfanyl]propanoate
• Synonyms: DicyclohexylaMine (R)-2-((tert-butoxycarbonyl)aMino)-3-(tritylthio)propanoate

Database IDs

• CAS Number: 26988-59-0

CALCULATED PROPERTIES

• Acid pKa: 13.59835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 9.5663395
• LogD (pH = 7.4): 9.584387
• Log P: 9.584622
• Molar Refractivity: 187.9396 cm^3
• Polarizability: 74.00403 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%