(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 139188
• Molecular Formular: C27H49N3O6
• Molecular Mass: 511.69446
• Monoisotopic Mass: 511.3621363
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C=CCOC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H26N2O6.C12H23N/c1-5-10-22-13(20)16-9-7-6-8-11(12(18)19)17-14(21)23-15(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,11H,1,6-10H2,2-4H3,(H,16,20)(H,17,21)(H,18,19);11-13H,1-10H2/t11-;/m0./s1
• InChIKey: TXVAVNGGMCSJEA-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid; dicha
• Synonyms: Nα-Boc-Nδ-Alloc-L-lysine (dicyclohexylammonium) salt; Nδ-Alloc-Nα-Boc-L-lysine (dicyclohexylammonium) salt; Boc-Lys(Alloc)-OH (dicyclohexylammonium) salt; Dicyclohexylamine (S)-6-(((allyloxy)carbonyl)amino)-2-((tert-butoxycarbonyl)amino)hexanoate; Nα-叔丁氧羰基-Nδ-烯丙氧羰基-L-赖氨酸 二环己基铵盐; Nδ-Alloc-Nα-Boc-L-赖氨酸 二环己基铵盐; Boc-Lys(Alloc)-OH 二环己基铵盐

Database IDs

• CAS Number: 110637-52-0
• MDL Number: MFCD00273410
• Beilstein Number: 5217141
• PubChem SID: 162233436; 24886530
• PubChem CID: 16218460

CALCULATED PROPERTIES

• Acid pKa: 3.7663484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.21617001
• LogD (pH = 7.4): -1.326641
• Log P: 1.9508729
• Molar Refractivity: 82.9126 cm^3
• Polarizability: 32.555412 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 14
• 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

Product Information

• Purity: ≥97.0%; 95+%
• Empirical Formula (Hill Notation): C15H26N2O6 · C12H23N