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

• ChemBase ID: 162609
• Molecular Formular: C16H30N2O6
• Molecular Mass: 346.4192
• Monoisotopic Mass: 346.21038669
• SMILES: C(=O)(N[C@H](C(=O)O)CCCCNC(=O)OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H30N2O6/c1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1
• InChIKey: FBVSXKMMQOZUNU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-bis({[(tert-butoxy)carbonyl]amino})hexanoic acid
• IUPAC Traditional name: (2S)-2,6-bis[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: Nα,Nε-Diboc-L-lysine; N2,N6-Bis[(1,1-dimethylethoxy)carbonyl]-L-lysine; (S)-2,6-Bis(tert-butoxycarbonylamino)hexanoic Acid; Di[N-(tert-butoxycarbonyl)]-L-lysine; NSC 164052; Nα, Nε-Bis-boc-L-lysine; (S)-2,6-Bis-tert-butoxycarbonylaminohexanoic acid

Database IDs

• CAS Number: 2483-46-7
• MDL Number: MFCD00038515
• PubChem SID: 162256744
• PubChem CID: 7349648

CALCULATED PROPERTIES

• Acid pKa: 3.7663484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5388799
• LogD (pH = 7.4): -1.0039313
• Log P: 2.2735827
• Molar Refractivity: 87.5555 cm^3
• Polarizability: 34.630604 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

REFERENCES

• Chen, Y., et al.: Mol. Pharm., 6, 696 (2009)
• Shen, W., et al.: Bioorg. Med. Chem. Lett., 19, 792 (2009)