(2S)-3-phenyl-2-[2-(2,3,6-trimethylphenoxy)acetamido]propanamide

• ChemBase ID: 833651
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccccc1)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-9-10-14(2)19(15(13)3)25-12-18(23)22-17(20(21)24)11-16-7-5-4-6-8-16/h4-10,17H,11-12H2,1-3H3,(H2,21,24)(H,22,23)/t17-/m0/s1
• InChIKey: UMEDGPKMEGYAKM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[2-(2,3,6-trimethylphenoxy)acetamido]propanamide
• IUPAC Traditional name: (2S)-3-phenyl-2-[2-(2,3,6-trimethylphenoxy)acetamido]propanamide
• Synonyms: (2S)-3-phenyl-2-{[(2,3,6-trimethylphenoxy)acetyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.49296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1466868
• LogD (pH = 7.4): 3.1466837
• Log P: 3.1466868
• Molar Refractivity: 97.468 cm^3
• Polarizability: 37.516598 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.38
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 7