2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid

C9H14N4O4 — CID 3153442

IUPAC2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C9H14N4O4/c1-3(2)4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h3-6H,1-2H3,(H,11,17)(H,14,15)(H2,10,12,16)
InChIKeyOILJCSAXDALWKC-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.91
Rot. Bonds3

About 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid

2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid (PubChem CID 3153442) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid
PubChem CID3153442
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C9H14N4O4/c1-3(2)4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h3-6H,1-2H3,(H,11,17)(H,14,15)(H2,10,12,16)
InChIKeyOILJCSAXDALWKC-UHFFFAOYSA-N
XLogP-0.91
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid (CID 3153442) is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)N1C(=O)NC2NC(=O)NC21.
What is the InChIKey of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid?
The InChIKey is OILJCSAXDALWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-3(2)4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h3-6H,1-2H3,(H,11,17)(H,14,15)(H2,10,12,16).
What are the key properties of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid?
2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid has a molecular weight of 242.24 g/mol, XLogP of -0.91, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 3153442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).