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

• ChemBase ID: 131299
• Molecular Formular: C31H51N3O6
• Molecular Mass: 561.75314
• Monoisotopic Mass: 561.37778637
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O6.C12H23N/c1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);11-13H,1-10H2/t15-;/m0./s1
• InChIKey: VTDLJMATIHSOTR-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-6-[(tert-butoxycarbonyl)amino]hexanoic acid; dicha
• Synonyms: Z-Lys(Boc)-OH (dicyclohexylammonium) salt; Nα-Z-Nε-Boc-L-lysine (dicyclohexylammonium) salt; Nε-Boc-Nα-Z-L-lysine (dicyclohexylammonium) salt; Nα-Z-Nε-Boc-L-赖氨酸 二环己基铵盐; Nε-Boc-Nα-Z-L-赖氨酸 二环己基铵盐; Z-Lys(Boc)-OH 二环己基铵盐

Database IDs

• CAS Number: 2212-76-2
• EC Number: 218-663-1
• MDL Number: MFCD00038269
• Beilstein Number: 4650895
• PubChem SID: 24849538; 162225577
• PubChem CID: 6451374

CALCULATED PROPERTIES

• Acid pKa: 3.637827
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0852427
• LogD (pH = 7.4): -0.3853662
• Log P: 2.9440963
• Molar Refractivity: 98.3625 cm^3
• Polarizability: 38.651093 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154-157 °C
• Optical Rotation: [α]20/D +8.2±1°, c = 1% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C19H28N2O6 · C12H23N

DETAILS

Sigma Aldrich - 15550

Packaging
5 g in glass bottle