(2S)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}-3-phenylpropanamide

• ChemBase ID: 326166
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@H](C(=O)N)Cc2ccccc2)ccc1C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-13-7-8-15(12-17(13)24-10-9-22-20(24)27)19(26)23-16(18(21)25)11-14-5-3-2-4-6-14/h2-8,12,16H,9-11H2,1H3,(H2,21,25)(H,22,27)(H,23,26)/t16-/m0/s1
• InChIKey: IGIIXESUFWKZMM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}-3-phenylpropanamide
• Synonyms: N-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784092
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2774968
• LogD (pH = 7.4): 1.2774969
• Log P: 1.2774969
• Molar Refractivity: 101.6773 cm^3
• Polarizability: 38.394596 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.02
• LOG S: -2.74
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6