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

• ChemBase ID: 219428
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCc1ccc(cc1)OC)[C@H](c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC[C@@H]1NC(=O)N(C1=O)[C@H](c1ccccc1)C
• InChI: InChI=1S/C23H27N3O4/c1-16(18-6-4-3-5-7-18)26-22(28)20(25-23(26)29)12-13-21(27)24-15-14-17-8-10-19(30-2)11-9-17/h3-11,16,20H,12-15H2,1-2H3,(H,24,27)(H,25,29)/t16-,20-/m0/s1
• InChIKey: ZODZSWWMELADRT-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275338
• PubChem CID: 16409334

CALCULATED PROPERTIES

• Acid pKa: 11.821051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4023132
• LogD (pH = 7.4): 2.4022975
• Log P: 2.4023137
• Molar Refractivity: 112.8082 cm^3
• Polarizability: 43.757034 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