2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid

C20H25N3O4 — CID 3717181

IUPAC2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C(C(C)C)N(Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C20H25N3O4/c1-12(2)9-16(19(25)26)23-18(24)17(13(3)4)22(20(23)27)11-15-7-5-14(10-21)6-8-15/h5-8,12-13,16-17H,9,11H2,1-4H3,(H,25,26)
InChIKeyQCLKROHLNCUJDT-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.85
Rot. Bonds7

About 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid

2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid (PubChem CID 3717181) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid
PubChem CID3717181
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C(C(C)C)N(Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C20H25N3O4/c1-12(2)9-16(19(25)26)23-18(24)17(13(3)4)22(20(23)27)11-15-7-5-14(10-21)6-8-15/h5-8,12-13,16-17H,9,11H2,1-4H3,(H,25,26)
InChIKeyQCLKROHLNCUJDT-UHFFFAOYSA-N
XLogP2.85
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid (CID 3717181) is 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C(C(C)C)N(Cc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid?
The InChIKey is QCLKROHLNCUJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-12(2)9-16(19(25)26)23-18(24)17(13(3)4)22(20(23)27)11-15-7-5-14(10-21)6-8-15/h5-8,12-13,16-17H,9,11H2,1-4H3,(H,25,26).
What are the key properties of 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid?
2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-cyanophenyl)methyl]-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 3717181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).