(2R)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 39515
• Molecular Formular: C27H44N2O4
• Molecular Mass: 460.64926
• Monoisotopic Mass: 460.3301079
• SMILES: c1(ccccc1)C[C@@H](N(C)C(=O)OC(C)(C)C)C(=O)O.C1(CCCCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CN([C@@H](C(=O)O)Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4.C12H23N/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,12H,10H2,1-4H3,(H,17,18);11-13H,1-10H2/t12-;/m1./s1
• InChIKey: MFORGORUOHHLHW-UTONKHPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-phenylpropanoic acid; dicha
• Synonyms: Boc-Nalpha-methyl-D-phenylalanine . DCHA; Boc-N-Methyl-D-phenylalanine (dicyclohexylammonium) salt

Database IDs

• CAS Number: 102185-45-5
• MDL Number: MFCD00058079
• PubChem SID: 161002822
• PubChem CID: 46735203

CALCULATED PROPERTIES

• Acid pKa: 4.108786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3880283
• LogD (pH = 7.4): -0.3000068
• Log P: 2.7933886
• Molar Refractivity: 74.886 cm^3
• Polarizability: 29.33347 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false