3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase ID: 218393
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(cc(c1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(NC(=O)CC[C@@H]2NC(=O)N(C2=O)Cc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C21H23N3O5/c1-28-16-10-15(11-17(12-16)29-2)22-19(25)9-8-18-20(26)24(21(27)23-18)13-14-6-4-3-5-7-14/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,22,25)(H,23,27)/t18-/m0/s1
• InChIKey: ZIHVSVOTTDRZRO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3,5-dimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164274303
• PubChem CID: 16408361

CALCULATED PROPERTIES

• Acid pKa: 11.297897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8325009
• LogD (pH = 7.4): 1.8324473
• Log P: 1.8325016
• Molar Refractivity: 107.0434 cm^3
• Polarizability: 40.77148 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds