[4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate

C11H18INO5 — CID 139310607

IUPAC[4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(O)CC(=O)NC(=O)I
InChIInChI=1S/C11H18INO5/c1-3-4-7(2)10(16)18-6-8(14)5-9(15)13-11(12)17/h7-8,14H,3-6H2,1-2H3,(H,13,15,17)
InChIKeyRTYKJMISRAHAQE-UHFFFAOYSA-N
MW371.17 g/mol
LogP1.39
Rot. Bonds7

About [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate

[4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate (PubChem CID 139310607) has the molecular formula C11H18INO5 and a molecular weight of 371.17 g/mol. Its IUPAC name is [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate.

Molecular Properties

Compound Name[4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate
PubChem CID139310607
Molecular FormulaC11H18INO5
Molecular Weight371.17 g/mol
Exact Mass371.02
IUPAC Name[4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(O)CC(=O)NC(=O)I
InChIInChI=1S/C11H18INO5/c1-3-4-7(2)10(16)18-6-8(14)5-9(15)13-11(12)17/h7-8,14H,3-6H2,1-2H3,(H,13,15,17)
InChIKeyRTYKJMISRAHAQE-UHFFFAOYSA-N
XLogP1.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 51.39
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 [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate?
The IUPAC name of [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate (CID 139310607) is [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate.
What is the SMILES notation for [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate?
The canonical SMILES for [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate is CCCC(C)C(=O)OCC(O)CC(=O)NC(=O)I.
What is the InChIKey of [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate?
The InChIKey is RTYKJMISRAHAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO5/c1-3-4-7(2)10(16)18-6-8(14)5-9(15)13-11(12)17/h7-8,14H,3-6H2,1-2H3,(H,13,15,17).
What are the key properties of [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate?
[4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate has a molecular weight of 371.17 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carboniodidoylamino)-2-hydroxy-4-oxobutyl] 2-methylpentanoate is sourced from PubChem (CID 139310607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).