2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid

C9H12N2O5 — CID 15096140

IUPAC2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESCC(C)CN1C(=O)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C9H12N2O5/c1-5(2)3-10-7(14)8(15)11(9(10)16)4-6(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyNRIQFTMFKPWBKE-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.48
Rot. Bonds4

About 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid

2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 15096140) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID15096140
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESCC(C)CN1C(=O)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C9H12N2O5/c1-5(2)3-10-7(14)8(15)11(9(10)16)4-6(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyNRIQFTMFKPWBKE-UHFFFAOYSA-N
XLogP-0.48
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 15096140) is 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid is CC(C)CN1C(=O)C(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is NRIQFTMFKPWBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-5(2)3-10-7(14)8(15)11(9(10)16)4-6(12)13/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 228.20 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 15096140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).