tert-butyl N-[(1S)-1-(cyclohexylcarbamoyl)-2-phenylethyl]carbamate

• ChemBase ID: 162630
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CCCCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-20(2,3)25-19(24)22-17(14-15-10-6-4-7-11-15)18(23)21-16-12-8-5-9-13-16/h4,6-7,10-11,16-17H,5,8-9,12-14H2,1-3H3,(H,21,23)(H,22,24)/t17-/m0/s1
• InChIKey: HZDJPELUKSYFKV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-(cyclohexylcarbamoyl)-2-phenylethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-(cyclohexylcarbamoyl)-2-phenylethyl]carbamate
• Synonyms: [(1S)-2-(Cyclohexylamino)-2-oxo-1-(phenylmethyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-t-Boc-phenylalanine Cyclohexylamide

Database IDs

• CAS Number: 169566-77-2
• PubChem SID: 162256765
• PubChem CID: 15228167

CALCULATED PROPERTIES

• Acid pKa: 13.810635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7857165
• LogD (pH = 7.4): 3.7857163
• Log P: 3.7857165
• Molar Refractivity: 97.7224 cm^3
• Polarizability: 38.48934 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid