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

• ChemBase ID: 156693
• Molecular Formular: C26H42N2O4
• Molecular Mass: 446.62268
• Monoisotopic Mass: 446.31445783
• SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)OCc1ccccc1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CC[C@@H]([C@@H](C(=O)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C14H19NO4.C12H23N/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2/t10-,12-;/m0./s1
• InChIKey: QWMHUFMEYKIYPC-JGAZGGJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26699-00-3
• EC Number: 247-910-6
• MDL Number: MFCD00043243
• Beilstein Number: 6465170
• PubChem SID: 162250830
• PubChem CID: 43835055

CALCULATED PROPERTIES

• Acid pKa: 3.9607408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3687549
• LogD (pH = 7.4): -0.26519
• Log P: 2.9159634
• Molar Refractivity: 69.7739 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-160 °C
• Optical Rotation: [α]20/D +4.5±0.5°, c = 1% in ethanol

Safety Information

• German water hazard class: 3

Product Information

• Grade: puriss.
• Empirical Formula (Hill Notation): C14H19NO4 · C12H23N