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

• ChemBase ID: 217675
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-27-16-9-5-8-15(12-16)21-18(24)11-10-17-19(25)23(20(26)22-17)13-14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3,(H,21,24)(H,22,26)/t17-/m0/s1
• InChIKey: VLSXKWMXRXZYPZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273585
• PubChem CID: 16407673

CALCULATED PROPERTIES

• Acid pKa: 11.530911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9901725
• LogD (pH = 7.4): 1.9901412
• Log P: 1.9901729
• Molar Refractivity: 100.5802 cm^3
• Polarizability: 38.23463 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds