(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 296724
• Molecular Formular: C26H42N2O4
• Molecular Mass: 446.62268
• Monoisotopic Mass: 446.31445783
• SMILES: C1(CCCCC1)NC1CCCCC1.C(c1ccccc1)OC(=O)N[C@H](CC(C)C)C(=O)O
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CC(C[C@H](C(=O)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C14H19NO4.C12H23N/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2/t12-;/m1./s1
• InChIKey: FOULZFSGIVQTHX-UTONKHPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid; dicha
• Synonyms: N-Z-Leu-OH.DCHA; N-Benzyloxycarbonyl-D-leucine dicyclohexylammonium salt; N-苄氧基羰基-D-亮氨酸双环己基铵盐

Database IDs

• CAS Number: 7662-58-0
• PubChem SID: 180682255
• PubChem CID: 44629899

CALCULATED PROPERTIES

• Acid pKa: 3.9644194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.294339
• LogD (pH = 7.4): -0.34111154
• Log P: 2.8380096
• Molar Refractivity: 69.8509 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: ca 154°C dec.
• Optical Rotation: +7.5 (C=3 in MeOH)

Safety Information

• TSCA Listed: 否