[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C20H26FN3O5 — CID 8571849

About [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 8571849) has the molecular formula C20H26FN3O5 and a molecular weight of 407.44 g/mol. Its IUPAC name is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
• PubChem CID: 8571849
• Molecular Formula: C20H26FN3O5
• Molecular Weight: 407.44 g/mol
• Exact Mass: 407.19
• IUPAC Name: [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
• SMILES: CCCC[C@@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)C1=O
• InChI: InChI=1S/C20H26FN3O5/c1-5-6-9-20(4)18(27)24(19(28)23-20)11-16(25)29-13(3)17(26)22-14-8-7-12(2)15(21)10-14/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,22,26)(H,23,28)/t13-,20+/m0/s1
• InChIKey: KSKLOIJPDIUEHY-RNODOKPDSA-N
• XLogP: 2.51
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.44
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 8571849) is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

What is the SMILES notation for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The canonical SMILES for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCCC[C@@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)C1=O.

What is the InChIKey of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The InChIKey is KSKLOIJPDIUEHY-RNODOKPDSA-N. The full InChI is InChI=1S/C20H26FN3O5/c1-5-6-9-20(4)18(27)24(19(28)23-20)11-16(25)29-13(3)17(26)22-14-8-7-12(2)15(21)10-14/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,22,26)(H,23,28)/t13-,20+/m0/s1.

What are the key properties of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 407.44 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 8571849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).