3-[(2S)-2-amino-2-cyclohexylacetamido]-N-tert-butyl-2-methylbenzamide

• ChemBase ID: 380983
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(c1c(c(NC(=O)[C@H](C2CCCCC2)N)ccc1)C)NC(C)(C)C
• Canonical SMILES: N[C@H](C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-13-15(18(24)23-20(2,3)4)11-8-12-16(13)22-19(25)17(21)14-9-6-5-7-10-14/h8,11-12,14,17H,5-7,9-10,21H2,1-4H3,(H,22,25)(H,23,24)/t17-/m0/s1
• InChIKey: RGFFOVBEAAJIMP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-amino-2-cyclohexylacetamido]-N-tert-butyl-2-methylbenzamide
• IUPAC Traditional name: 3-[(2S)-2-amino-2-cyclohexylacetamido]-N-tert-butyl-2-methylbenzamide
• Synonyms: 3-{[(2S)-2-amino-2-cyclohexylacetyl]amino}-N-(tert-butyl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.193582
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6310507
• LogD (pH = 7.4): 2.2736564
• Log P: 3.2547634
• Molar Refractivity: 102.5929 cm^3
• Polarizability: 39.016605 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.44
• LOG S: -3.8
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5