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

• ChemBase ID: 217933
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O5/c24-18(21-14-6-8-16-17(10-14)28-12-27-16)9-7-15-19(25)23(20(26)22-15)11-13-4-2-1-3-5-13/h1-6,8,10,15H,7,9,11-12H2,(H,21,24)(H,22,26)/t15-/m0/s1
• InChIKey: WZFPWNUTQRCIQY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273843
• PubChem CID: 16407922

CALCULATED PROPERTIES

• Acid pKa: 11.30347
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7710769
• LogD (pH = 7.4): 1.771024
• Log P: 1.7710776
• Molar Refractivity: 99.8839 cm^3
• Polarizability: 38.21875 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds