(2S)-3-(4-hydroxyphenyl)-2-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamido]propanamide

• ChemBase ID: 348540
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1C(CC(CC(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)CC1(C)C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccc(cc1)O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-19(2)11-14(12-20(3,4)23-19)10-17(25)22-16(18(21)26)9-13-5-7-15(24)8-6-13/h5-8,14,16,23-24H,9-12H2,1-4H3,(H2,21,26)(H,22,25)/t16-/m0/s1
• InChIKey: YHAAQMGCUIUPAZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamido]propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamido]propanamide
• Synonyms: N-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.452794
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.7555451
• LogD (pH = 7.4): -1.2148167
• Log P: 0.49439278
• Molar Refractivity: 101.4839 cm^3
• Polarizability: 39.92875 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.15
• LOG S: -3.09
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6