2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate

C11H18INO5 — CID 139310604

IUPAC2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate
SMILESCCC(C)(C)OC(=O)CC(O)CC(=O)NC(=O)I
InChIInChI=1S/C11H18INO5/c1-4-11(2,3)18-9(16)6-7(14)5-8(15)13-10(12)17/h7,14H,4-6H2,1-3H3,(H,13,15,17)
InChIKeyFHJAXLWIJZFZHC-UHFFFAOYSA-N
MW371.17 g/mol
LogP1.53
Rot. Bonds6

About 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate

2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate (PubChem CID 139310604) has the molecular formula C11H18INO5 and a molecular weight of 371.17 g/mol. Its IUPAC name is 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate
PubChem CID139310604
Molecular FormulaC11H18INO5
Molecular Weight371.17 g/mol
Exact Mass371.02
IUPAC Name2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate
SMILESCCC(C)(C)OC(=O)CC(O)CC(=O)NC(=O)I
InChIInChI=1S/C11H18INO5/c1-4-11(2,3)18-9(16)6-7(14)5-8(15)13-10(12)17/h7,14H,4-6H2,1-3H3,(H,13,15,17)
InChIKeyFHJAXLWIJZFZHC-UHFFFAOYSA-N
XLogP1.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate?
The IUPAC name of 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate (CID 139310604) is 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate.
What is the SMILES notation for 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate?
The canonical SMILES for 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate is CCC(C)(C)OC(=O)CC(O)CC(=O)NC(=O)I.
What is the InChIKey of 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate?
The InChIKey is FHJAXLWIJZFZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO5/c1-4-11(2,3)18-9(16)6-7(14)5-8(15)13-10(12)17/h7,14H,4-6H2,1-3H3,(H,13,15,17).
What are the key properties of 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate?
2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate has a molecular weight of 371.17 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 5-(carboniodidoylamino)-3-hydroxy-5-oxopentanoate is sourced from PubChem (CID 139310604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).