3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 227528
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1ccc(cc1)OC)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-29-18-9-7-17(8-10-18)15-23-20(26)12-11-19-21(27)25(22(28)24-19)14-13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3,(H,23,26)(H,24,28)/t19-/m0/s1
• InChIKey: GYOQAFUEGLFOPJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164283438
• PubChem CID: 71754657

CALCULATED PROPERTIES

• Acid pKa: 11.857491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9857384
• LogD (pH = 7.4): 1.9857237
• Log P: 1.9857388
• Molar Refractivity: 108.3894 cm^3
• Polarizability: 41.919292 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds