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

• ChemBase ID: 162610
• Molecular Formular: C20H38N2O6
• Molecular Mass: 402.52552
• Monoisotopic Mass: 402.27298695
• SMILES: CC(OC(=O)NCCCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H38N2O6/c1-18(2,3)26-15(23)14(22-17(25)28-20(7,8)9)12-10-11-13-21-16(24)27-19(4,5)6/h14H,10-13H2,1-9H3,(H,21,24)(H,22,25)/t14-/m0/s1
• InChIKey: UQLCKAUKONGSNZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2,6-bis({[(tert-butoxy)carbonyl]amino})hexanoate
• IUPAC Traditional name: tert-butyl (2S)-2,6-bis[(tert-butoxycarbonyl)amino]hexanoate
• Synonyms: Nα,Nε-Diboc-L-lysine tert-Butyl Ester; N2,N6-Bis[(1,1-dimethylethoxy)carbonyl]-L-lysine 1,1-Dimethylethyl Ester; Nα,Nε-Bis-boc-L-lysine tert-Butyl Ester

Database IDs

• CAS Number: 97347-28-9
• PubChem SID: 162256745
• PubChem CID: 10883934

CALCULATED PROPERTIES

• Acid pKa: 13.281637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4734364
• LogD (pH = 7.4): 3.4734359
• Log P: 3.4734364
• Molar Refractivity: 106.1302 cm^3
• Polarizability: 42.191666 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 94-96°C