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

• ChemBase ID: 152870
• Molecular Formular: C31H51N3O6
• Molecular Mass: 561.75314
• Monoisotopic Mass: 561.37778637
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O6.C12H23N/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)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: BQERJWRZLXZNIO-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16948-04-2
• EC Number: 241-018-0
• MDL Number: MFCD00066511
• Beilstein Number: 4121117
• PubChem SID: 162247013; 24849527
• PubChem CID: 2724764

CALCULATED PROPERTIES

• Acid pKa: 3.7663484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2093933
• LogD (pH = 7.4): -0.3334177
• 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: 114-116 °C
• Optical Rotation: [α]20/D -5.2±0.5°, c = 1% in acetic acid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (NT)
• Ignition Residue: ≤0.05%
• Empirical Formula (Hill Notation): C19H28N2O6 · C12H23N

DETAILS

Sigma Aldrich - 15540

Packaging
5 g in glass bottle