(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 293251
• Molecular Formular: C39H52N2O4S
• Molecular Mass: 644.90618
• Monoisotopic Mass: 644.36477915
• SMILES: O=C(O)[C@@H](NC(=O)OC(C)(C)C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.C1(NC2CCCCC2)CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H](NC(=O)OC(C)(C)C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H29NO4S.C12H23N/c1-26(2,3)32-25(31)28-23(24(29)30)19-33-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-18,23H,19H2,1-3H3,(H,28,31)(H,29,30);11-13H,1-10H2/t23-;/m0./s1
• InChIKey: XIKHCNDMEGATRK-BQAIUKQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(triphenylmethyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-[(triphenylmethyl)sulfanyl]propanoic acid; dicha
• Synonyms: Dicyclohexylamine (R)-2-((tert-butoxycarbonyl)amino)-3-(tritylthio)propanoate

Database IDs

• CAS Number: 26988-59-0
• PubChem SID: 180678782
• PubChem CID: 71607336

CALCULATED PROPERTIES

• Acid pKa: 4.0350447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7187023
• LogD (pH = 7.4): 3.0559433
• Log P: 6.1945686
• Molar Refractivity: 132.9454 cm^3
• Polarizability: 51.5606 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%