[2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C21H21N3O6 — CID 9347999

About [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 9347999) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

• Compound Name: [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
• PubChem CID: 9347999
• Molecular Formula: C21H21N3O6
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.14
• IUPAC Name: [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
• SMILES: CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cccc(C)c2O)C1=O
• InChI: InChI=1S/C21H21N3O6/c1-3-21(14-9-5-4-6-10-14)19(28)24(20(29)22-21)23-16(25)12-30-18(27)15-11-7-8-13(2)17(15)26/h4-11,26H,3,12H2,1-2H3,(H,22,29)(H,23,25)/t21-/m1/s1
• InChIKey: UJAWSXWOXVQZKY-OAQYLSRUSA-N
• XLogP: 1.75
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?

The IUPAC name of [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 9347999) is [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

What is the SMILES notation for [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?

The canonical SMILES for [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cccc(C)c2O)C1=O.

What is the InChIKey of [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?

The InChIKey is UJAWSXWOXVQZKY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-3-21(14-9-5-4-6-10-14)19(28)24(20(29)22-21)23-16(25)12-30-18(27)15-11-7-8-13(2)17(15)26/h4-11,26H,3,12H2,1-2H3,(H,22,29)(H,23,25)/t21-/m1/s1.

What are the key properties of [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate?

[2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 411.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 9347999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).