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

• ChemBase ID: 218944
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1c(cc(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O5/c1-28-15-8-9-16(18(12-15)29-2)22-19(25)11-10-17-20(26)24(21(27)23-17)13-14-6-4-3-5-7-14/h3-9,12,17H,10-11,13H2,1-2H3,(H,22,25)(H,23,27)/t17-/m0/s1
• InChIKey: PKKILSOFPUPLQF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274854
• PubChem CID: 16408881

CALCULATED PROPERTIES

• Acid pKa: 11.4245615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.832501
• LogD (pH = 7.4): 1.8324611
• Log P: 1.8325016
• Molar Refractivity: 107.0434 cm^3
• Polarizability: 40.772034 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