3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid

C20H18FN3O5 — CID 16958373

IUPAC3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C20H18FN3O5/c21-14-8-4-5-9-15(14)22-16(25)12-24-18(28)20(23-19(24)29,11-10-17(26)27)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,22,25)(H,23,29)(H,26,27)
InChIKeyMLAVNVWEIVEWMH-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.08
Rot. Bonds7

About 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid

3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid (PubChem CID 16958373) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid
PubChem CID16958373
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C20H18FN3O5/c21-14-8-4-5-9-15(14)22-16(25)12-24-18(28)20(23-19(24)29,11-10-17(26)27)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,22,25)(H,23,29)(H,26,27)
InChIKeyMLAVNVWEIVEWMH-UHFFFAOYSA-N
XLogP2.08
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid (CID 16958373) is 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid is O=C(O)CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2F)C1=O.
What is the InChIKey of 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid?
The InChIKey is MLAVNVWEIVEWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c21-14-8-4-5-9-15(14)22-16(25)12-24-18(28)20(23-19(24)29,11-10-17(26)27)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,22,25)(H,23,29)(H,26,27).
What are the key properties of 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid?
3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid has a molecular weight of 399.38 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-phenylimidazolidin-4-yl]propanoic acid is sourced from PubChem (CID 16958373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).