tert-butyl (2S)-2,6-bis({[(tert-butoxy)carbonyl]amino})-6-oxohexanoate

• ChemBase ID: 162464
• Molecular Formular: C20H36N2O7
• Molecular Mass: 416.50904
• Monoisotopic Mass: 416.2522515
• SMILES: C(OC(=O)NC(=O)CCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(C)(C)C
• Canonical SMILES: O=C(NC(=O)OC(C)(C)C)CCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H36N2O7/c1-18(2,3)27-15(24)13(21-16(25)28-19(4,5)6)11-10-12-14(23)22-17(26)29-20(7,8)9/h13H,10-12H2,1-9H3,(H,21,25)(H,22,23,26)/t13-/m0/s1
• InChIKey: KOLDSECLRRRIFP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2,6-bis({[(tert-butoxy)carbonyl]amino})-6-oxohexanoate
• IUPAC Traditional name: tert-butyl (2S)-2,6-bis[(tert-butoxycarbonyl)amino]-6-oxohexanoate
• Synonyms: Nα,Nε-DiBoc-Homoglutamine tert-Butyl Ester; N2,N6-Bis[(1,1-dimethylethoxy)carbonyl]-6-oxo-L-Lysine 1,1-Dimethylethyl Ester; Nα,Nε-bis-Boc-L-2-aminoadipamic Acid tert-Butyl Ester

Database IDs

• CAS Number: 97347-40-5
• PubChem SID: 162256599
• PubChem CID: 11037121

CALCULATED PROPERTIES

• Acid pKa: 8.565371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.059205
• LogD (pH = 7.4): 3.031206
• Log P: 3.0595741
• Molar Refractivity: 106.1537 cm^3
• Polarizability: 42.311916 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid