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

• ChemBase ID: 227869
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC1CC(OCC1)(C)C)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-21(2)14-16(11-13-28-21)22-18(25)9-8-17-19(26)24(20(27)23-17)12-10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,22,25)(H,23,27)/t16?,17-/m0/s1
• InChIKey: CUXSQHPLDQHMHR-DJNXLDHESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283779
• PubChem CID: 71754987

CALCULATED PROPERTIES

• Acid pKa: 12.044916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0772727
• LogD (pH = 7.4): 1.0772649
• Log P: 1.0772747
• Molar Refractivity: 104.8461 cm^3
• Polarizability: 40.8382 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