(2S)-3-phenyl-2-[2-(4-propanamidophenoxy)acetamido]propanamide

• ChemBase ID: 721147
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)([C@@H](NC(=O)COc1ccc(NC(=O)CC)cc1)Cc1ccccc1)N
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-2-18(24)22-15-8-10-16(11-9-15)27-13-19(25)23-17(20(21)26)12-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H2,21,26)(H,22,24)(H,23,25)/t17-/m0/s1
• InChIKey: OGZWLNPSFQZSAV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[2-(4-propanamidophenoxy)acetamido]propanamide
• IUPAC Traditional name: (2S)-3-phenyl-2-[2-(4-propanamidophenoxy)acetamido]propanamide
• Synonyms: (2S)-3-phenyl-2-({[4-(propionylamino)phenoxy]acetyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.973876
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5446687
• LogD (pH = 7.4): 1.5446585
• Log P: 1.5446688
• Molar Refractivity: 101.8343 cm^3
• Polarizability: 38.956993 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.42
• LOG S: -3.11
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 9