(3S)-6-{[(benzyloxy)carbonyl]amino}-3-{[(tert-butoxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 140566
• Molecular Formular: C31H51N3O6
• Molecular Mass: 561.75314
• Monoisotopic Mass: 561.37778637
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)CC(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OCc1ccccc1)NCCC[C@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C19H28N2O6.C12H23N/c1-19(2,3)27-18(25)21-15(12-16(22)23)10-7-11-20-17(24)26-13-14-8-5-4-6-9-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);11-13H,1-10H2/t15-;/m0./s1
• InChIKey: DIIXPGUGJXWBQW-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6-{[(benzyloxy)carbonyl]amino}-3-{[(tert-butoxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (3S)-6-{[(benzyloxy)carbonyl]amino}-3-[(tert-butoxycarbonyl)amino]hexanoic acid; dicha
• Synonyms: Nβ-Boc-Nω-Z-L-β-lysine (dicyclohexylammonium) salt; Boc-L-β-Homoorn(Z)-OH (dicyclohexylammonium) salt; Boc-β-Lys(Z)-OH (dicyclohexylammonium) salt; Nβ-叔丁氧羰基-Nω-苄氧羰基-L-β-赖氨酸 二环己基铵盐; Boc-L-β-Homoorn(Z)-OH 二环己基铵盐; Boc-β-Lys(Z)-OH 二环己基铵盐

Database IDs

• MDL Number: MFCD11656033
• PubChem SID: 162234810; 24874202
• PubChem CID: 16213798

CALCULATED PROPERTIES

• Acid pKa: 4.2206564
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2851952
• LogD (pH = 7.4): -0.43494457
• Log P: 2.584351
• Molar Refractivity: 98.3858 cm^3
• Polarizability: 38.651093 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: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C19H28N2O6 · C12H23N

DETAILS

Sigma Aldrich - 52136

Packaging
1 g in poly bottle