3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]-N-(propan-2-yl)propanamide

• ChemBase ID: 219665
• Molecular Formular: C22H31N3O5
• Molecular Mass: 417.49864
• Monoisotopic Mass: 417.22637111
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC(C)C)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NC(C)C
• InChI: InChI=1S/C22H31N3O5/c1-15(2)23-19(26)9-8-18-20(27)25(21(28)24-18)14-22(10-12-30-13-11-22)16-4-6-17(29-3)7-5-16/h4-7,15,18H,8-14H2,1-3H3,(H,23,26)(H,24,28)/t18-/m0/s1
• InChIKey: WLXZDSMHFSTSAM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide

Database IDs

• PubChem SID: 164275575
• PubChem CID: 16409556

CALCULATED PROPERTIES

• Acid pKa: 11.766748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95510525
• LogD (pH = 7.4): 0.9550875
• Log P: 0.95510596
• Molar Refractivity: 111.3632 cm^3
• Polarizability: 43.37428 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