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

• ChemBase ID: 106103
• Molecular Formular: C28H53N3O6
• Molecular Mass: 527.73692
• Monoisotopic Mass: 527.39343643
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H30N2O6.C12H23N/c1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);11-13H,1-10H2/t11-;/m0./s1
• InChIKey: HRLHJTYAMCGERD-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-bis({[(tert-butoxy)carbonyl]amino})hexanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2,6-bis[(tert-butoxycarbonyl)amino]hexanoic acid; dicha
• Synonyms: Dicyclohexylamine (S)-2,6-bis((tert-butoxycarbonyl)amino)hexanoate; N-α, εdi-t-BOC-L-LYSINE; Nα,Nε-Di-Boc-L-lysine (dicyclohexylammonium) salt; Boc-Lys(Boc)-OH (dicyclohexylammonium) salt

Database IDs

• CAS Number: 15098-69-8
• EC Number: 239-150-9
• MDL Number: MFCD00038892
• PubChem SID: 162094226
• PubChem CID: 12017189

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: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C16H30N2O6 · C12H23N

DETAILS

MP Biomedicals - 02199064

Dicylcohexylammonium Salt
Convert to free acid before peptide syntheis.