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

C11H17NO5 — CID 62043054

IUPAC4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1=COCCO1
InChIInChI=1S/C11H17NO5/c1-11(2,4-3-9(13)14)12-10(15)8-7-16-5-6-17-8/h7H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyFGVLLSKABREKQL-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.63
Rot. Bonds5

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

4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid (PubChem CID 62043054) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid
PubChem CID62043054
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1=COCCO1
InChIInChI=1S/C11H17NO5/c1-11(2,4-3-9(13)14)12-10(15)8-7-16-5-6-17-8/h7H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyFGVLLSKABREKQL-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 4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid (CID 62043054) is 4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)C1=COCCO1.
What is the InChIKey of 4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid?
The InChIKey is FGVLLSKABREKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-11(2,4-3-9(13)14)12-10(15)8-7-16-5-6-17-8/h7H,3-6H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid?
4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-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 4-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62043054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).