N'-[(1S)-1-carbamoyl-2-phenylethyl]-N-(2-ethoxyphenyl)propanediamide

• ChemBase ID: 789437
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(CC(=O)N[C@H](C(=O)N)Cc1ccccc1)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-2-27-17-11-7-6-10-15(17)22-18(24)13-19(25)23-16(20(21)26)12-14-8-4-3-5-9-14/h3-11,16H,2,12-13H2,1H3,(H2,21,26)(H,22,24)(H,23,25)/t16-/m0/s1
• InChIKey: RQXHRRVYKVLYCW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1S)-1-carbamoyl-2-phenylethyl]-N-(2-ethoxyphenyl)propanediamide
• IUPAC Traditional name: N'-[(1S)-1-carbamoyl-2-phenylethyl]-N-(2-ethoxyphenyl)propanediamide
• Synonyms: N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-N'-(2-ethoxyphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.615186
• LogD (pH = 7.4): 1.6151749
• Log P: 1.6151861
• Molar Refractivity: 102.2155 cm^3
• Polarizability: 38.95938 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: 1.12
• LOG S: -2.85
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 9