3-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(2,2-dimethyloxan-4-yl)propanamide

• ChemBase ID: 227682
• Molecular Formular: C23H33N3O6
• Molecular Mass: 447.52462
• Monoisotopic Mass: 447.23693579
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC1CC(OCC1)(C)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)N[C@H](C2=O)CCC(=O)NC2CCOC(C2)(C)C)ccc1OC
• InChI: InChI=1S/C23H33N3O6/c1-23(2)14-16(10-12-32-23)24-20(27)8-6-17-21(28)26(22(29)25-17)11-9-15-5-7-18(30-3)19(13-15)31-4/h5,7,13,16-17H,6,8-12,14H2,1-4H3,(H,24,27)(H,25,29)/t16?,17-/m0/s1
• InChIKey: HHICWVJKBOVZDE-DJNXLDHESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283592
• PubChem CID: 71754805

CALCULATED PROPERTIES

• Acid pKa: 11.664781
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.76193
• LogD (pH = 7.4): 0.7619088
• Log P: 0.7619322
• Molar Refractivity: 117.7725 cm^3
• Polarizability: 45.91777 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds