(2S)-2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 152266
• Molecular Formular: C26H42N2O4
• Molecular Mass: 446.62268
• Monoisotopic Mass: 446.31445783
• SMILES: CC(C)(C)[C@@H](C(=O)O)NC(=O)OCc1ccccc1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(N[C@@H](C(C)(C)C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO4.C12H23N/c1-14(2,3)11(12(16)17)15-13(18)19-9-10-7-5-4-6-8-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);11-13H,1-10H2/t11-;/m1./s1
• InChIKey: ZZVHEFCADXTNTP-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid; dicha
• Synonyms: Z-L-tert-Leucine (dicyclohexylammonium) salt; Z-Tle-OH (dicyclohexylammonium) salt; Z-L-叔亮氨酸 二环己基铵盐; Z-Tle-OH 二环己基铵盐

Database IDs

• CAS Number: 62965-37-1
• MDL Number: MFCD00161480
• Beilstein Number: 3831936
• PubChem SID: 24890342; 162246411
• PubChem CID: 16218823

CALCULATED PROPERTIES

• Acid pKa: 3.9570458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.298633
• LogD (pH = 7.4): -0.33379126
• Log P: 2.8493955
• Molar Refractivity: 69.571 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167 °C
• Optical Rotation: [α]20/D -6.5±1°, c = 1% in methanol

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: ≥99.0% (HPLC)
• Linear Formula: (CH3)3CCH(NHCOOCH2C6H5)COOH · HN(C6H11)2

DETAILS

Sigma Aldrich - 96720

Packaging
5, 25 g in poly bottle