(2S)-2-acetamido-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide

• ChemBase ID: 512821
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)[C@@H](NC(=O)C)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N(C(C)C)Cc1cccc(c1)C)C
• InChI: InChI=1S/C16H24N2O2/c1-11(2)18(16(20)13(4)17-14(5)19)10-15-8-6-7-12(3)9-15/h6-9,11,13H,10H2,1-5H3,(H,17,19)/t13-/m0/s1
• InChIKey: XLKBTPOABPTMRQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-isopropyl-N-[(3-methylphenyl)methyl]propanamide
• Synonyms: (2S)-2-(acetylamino)-N-isopropyl-N-(3-methylbenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.266992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8918222
• LogD (pH = 7.4): 1.8918217
• Log P: 1.8918223
• Molar Refractivity: 80.3779 cm^3
• Polarizability: 31.07867 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.13
• LOG S: -3.04
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5