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

• ChemBase ID: 131714
• Molecular Formular: C23H44N2O4
• Molecular Mass: 412.60646
• Monoisotopic Mass: 412.3301079
• SMILES: CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C11H21NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h11-13H,1-10H2;8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
• InChIKey: BFEVJIUEBDZIJQ-WDBKTSHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]hexanoic acid; dicha
• Synonyms: Boc-L-Nle-OH (dicyclohexylammonium) salt

Database IDs

• CAS Number: 21947-32-0
• EC Number: 244-673-0
• MDL Number: MFCD00038968
• PubChem SID: 162225991
• PubChem CID: 53229901

CALCULATED PROPERTIES

• Acid pKa: 4.198628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0050616
• LogD (pH = 7.4): -0.70934385
• Log P: 2.3250458
• Molar Refractivity: 59.0963 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C