(2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-2-phenylacetamide

• ChemBase ID: 705595
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N(C(=O)c1cc(CCC(O)(C)C)ccc1)[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)[C@H](c1ccccc1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H24N2O3/c1-20(2,25)12-11-14-7-6-10-16(13-14)19(24)22-17(18(21)23)15-8-4-3-5-9-15/h3-10,13,17,25H,11-12H2,1-2H3,(H2,21,23)(H,22,24)/t17-/m0/s1
• InChIKey: XVZYTINSDCWPBY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}-2-phenylacetamide
• Synonyms: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.832058
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.318064
• LogD (pH = 7.4): 2.318064
• Log P: 2.318064
• Molar Refractivity: 97.5267 cm^3
• Polarizability: 37.38938 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.69
• LOG S: -3.98
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7