2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid

C11H17NO5 — CID 43619092

IUPAC2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C11H17NO5/c1-3-4-11(2,10(14)15)12-9(13)8-7-16-5-6-17-8/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyNOMKNDGJXLXPPA-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.63
Rot. Bonds5

About 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid

2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid (PubChem CID 43619092) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid
PubChem CID43619092
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C11H17NO5/c1-3-4-11(2,10(14)15)12-9(13)8-7-16-5-6-17-8/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyNOMKNDGJXLXPPA-UHFFFAOYSA-N
XLogP0.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid (CID 43619092) is 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid is CCCC(C)(NC(=O)C1=COCCO1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid?
The InChIKey is NOMKNDGJXLXPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-4-11(2,10(14)15)12-9(13)8-7-16-5-6-17-8/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid?
2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-2-methylpentanoic acid is sourced from PubChem (CID 43619092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).