2-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}-N-(propan-2-yl)acetamide

• ChemBase ID: 488359
• Molecular Formular: C12H26N2OS
• Molecular Mass: 246.41264
• Monoisotopic Mass: 246.17658446
• SMILES: C(=O)(NC(C)C)CNC(CC(SC)(C)C)C
• Canonical SMILES: CSC(CC(NCC(=O)NC(C)C)C)(C)C
• InChI: InChI=1S/C12H26N2OS/c1-9(2)14-11(15)8-13-10(3)7-12(4,5)16-6/h9-10,13H,7-8H2,1-6H3,(H,14,15)
• InChIKey: MNLUBLQKLUCWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}acetamide
• Synonyms: 2-{[1,3-dimethyl-3-(methylthio)butyl]amino}-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.09566
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6636128
• LogD (pH = 7.4): -0.21675023
• Log P: 1.3896284
• Molar Refractivity: 72.0758 cm^3
• Polarizability: 28.629875 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.86
• LOG S: -2.58
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7