5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid

C12H15IN2O6 — CID 157095267

IUPAC5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid
SMILESCC(C(=O)O)C(=O)CCN(C(=O)CI)N1C(=O)CCC1=O
InChIInChI=1S/C12H15IN2O6/c1-7(12(20)21)8(16)4-5-14(11(19)6-13)15-9(17)2-3-10(15)18/h7H,2-6H2,1H3,(H,20,21)
InChIKeyXLGXFJIJXNIGAY-UHFFFAOYSA-N
MW410.16 g/mol
LogP-0.01
Rot. Bonds7

About 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid

5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid (PubChem CID 157095267) has the molecular formula C12H15IN2O6 and a molecular weight of 410.16 g/mol. Its IUPAC name is 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid
PubChem CID157095267
Molecular FormulaC12H15IN2O6
Molecular Weight410.16 g/mol
Exact Mass410.00
IUPAC Name5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid
SMILESCC(C(=O)O)C(=O)CCN(C(=O)CI)N1C(=O)CCC1=O
InChIInChI=1S/C12H15IN2O6/c1-7(12(20)21)8(16)4-5-14(11(19)6-13)15-9(17)2-3-10(15)18/h7H,2-6H2,1H3,(H,20,21)
InChIKeyXLGXFJIJXNIGAY-UHFFFAOYSA-N
XLogP-0.01
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.16
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid?
The IUPAC name of 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid (CID 157095267) is 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid.
What is the SMILES notation for 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid?
The canonical SMILES for 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid is CC(C(=O)O)C(=O)CCN(C(=O)CI)N1C(=O)CCC1=O.
What is the InChIKey of 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid?
The InChIKey is XLGXFJIJXNIGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O6/c1-7(12(20)21)8(16)4-5-14(11(19)6-13)15-9(17)2-3-10(15)18/h7H,2-6H2,1H3,(H,20,21).
What are the key properties of 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid?
5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid has a molecular weight of 410.16 g/mol, XLogP of -0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dioxopyrrolidin-1-yl)-(2-iodoacetyl)amino]-2-methyl-3-oxopentanoic acid is sourced from PubChem (CID 157095267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).