[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate

C20H25N3O6 — CID 7711282

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate (PubChem CID 7711282) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
• PubChem CID: 7711282
• Molecular Formula: C20H25N3O6
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.17
• IUPAC Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
• SMILES: CCC(CC)NC(=O)COC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O
• InChI: InChI=1S/C20H25N3O6/c1-3-13(4-2)21-16(24)12-29-17(25)11-23-18(26)20(22-19(23)27)9-10-28-15-8-6-5-7-14(15)20/h5-8,13H,3-4,9-12H2,1-2H3,(H,21,24)(H,22,27)/t20-/m0/s1
• InChIKey: LHEUUUUZATZBSD-FQEVSTJZSA-N
• XLogP: 1.06
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
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-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?

The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate (CID 7711282) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate.

What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?

The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate is CCC(CC)NC(=O)COC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O.

What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?

The InChIKey is LHEUUUUZATZBSD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-3-13(4-2)21-16(24)12-29-17(25)11-23-18(26)20(22-19(23)27)9-10-28-15-8-6-5-7-14(15)20/h5-8,13H,3-4,9-12H2,1-2H3,(H,21,24)(H,22,27)/t20-/m0/s1.

What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate?

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate has a molecular weight of 403.44 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate is sourced from PubChem (CID 7711282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).