2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium

C11H16N3O3Pd- — CID 162757896

IUPAC2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium
SMILESCCC(C(=O)O)C(=O)N(C)CCc1cnc[n-]1.[Pd]
InChIInChI=1S/C11H17N3O3.Pd/c1-3-9(11(16)17)10(15)14(2)5-4-8-6-12-7-13-8;/h6-7,9H,3-5H2,1-2H3,(H2,12,13,16,17);/p-1
InChIKeyTVODNVHCBJPWGL-UHFFFAOYSA-M
MW344.69 g/mol
LogP0.15
Rot. Bonds6

About 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium

2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium (PubChem CID 162757896) has the molecular formula C11H16N3O3Pd- and a molecular weight of 344.69 g/mol. Its IUPAC name is 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium.

Molecular Properties

Compound Name2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium
PubChem CID162757896
Molecular FormulaC11H16N3O3Pd-
Molecular Weight344.69 g/mol
Exact Mass344.02
IUPAC Name2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium
SMILESCCC(C(=O)O)C(=O)N(C)CCc1cnc[n-]1.[Pd]
InChIInChI=1S/C11H17N3O3.Pd/c1-3-9(11(16)17)10(15)14(2)5-4-8-6-12-7-13-8;/h6-7,9H,3-5H2,1-2H3,(H2,12,13,16,17);/p-1
InChIKeyTVODNVHCBJPWGL-UHFFFAOYSA-M
XLogP0.15
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.69
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium?
The IUPAC name of 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium (CID 162757896) is 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium.
What is the SMILES notation for 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium?
The canonical SMILES for 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium is CCC(C(=O)O)C(=O)N(C)CCc1cnc[n-]1.[Pd].
What is the InChIKey of 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium?
The InChIKey is TVODNVHCBJPWGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N3O3.Pd/c1-3-9(11(16)17)10(15)14(2)5-4-8-6-12-7-13-8;/h6-7,9H,3-5H2,1-2H3,(H2,12,13,16,17);/p-1.
What are the key properties of 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium?
2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium has a molecular weight of 344.69 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imidazol-3-id-4-ylethyl(methyl)carbamoyl]butanoic acid;palladium is sourced from PubChem (CID 162757896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).