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

• ChemBase ID: 218853
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O5/c25-19(22-11-15-6-8-17-18(10-15)29-13-28-17)9-7-16-20(26)24(21(27)23-16)12-14-4-2-1-3-5-14/h1-6,8,10,16H,7,9,11-13H2,(H,22,25)(H,23,27)/t16-/m0/s1
• InChIKey: BICQLQOIJBQFSF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274763
• PubChem CID: 16408797

CALCULATED PROPERTIES

• Acid pKa: 11.508459
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4779817
• LogD (pH = 7.4): 1.4779488
• Log P: 1.4779823
• Molar Refractivity: 102.9381 cm^3
• Polarizability: 40.059765 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds