acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate

C12H21NO5 — CID 145008702

IUPACacetyloxymethyl 4-(2-methylpropanoylamino)pentanoate
SMILESCC(=O)OCOC(=O)CCC(C)NC(=O)C(C)C
InChIInChI=1S/C12H21NO5/c1-8(2)12(16)13-9(3)5-6-11(15)18-7-17-10(4)14/h8-9H,5-7H2,1-4H3,(H,13,16)
InChIKeyXRLLBZVYFGBUTO-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.99
Rot. Bonds7

About acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate

acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate (PubChem CID 145008702) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate.

Molecular Properties

Compound Nameacetyloxymethyl 4-(2-methylpropanoylamino)pentanoate
PubChem CID145008702
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameacetyloxymethyl 4-(2-methylpropanoylamino)pentanoate
SMILESCC(=O)OCOC(=O)CCC(C)NC(=O)C(C)C
InChIInChI=1S/C12H21NO5/c1-8(2)12(16)13-9(3)5-6-11(15)18-7-17-10(4)14/h8-9H,5-7H2,1-4H3,(H,13,16)
InChIKeyXRLLBZVYFGBUTO-UHFFFAOYSA-N
XLogP0.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate?
The IUPAC name of acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate (CID 145008702) is acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate.
What is the SMILES notation for acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate?
The canonical SMILES for acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate is CC(=O)OCOC(=O)CCC(C)NC(=O)C(C)C.
What is the InChIKey of acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate?
The InChIKey is XRLLBZVYFGBUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-8(2)12(16)13-9(3)5-6-11(15)18-7-17-10(4)14/h8-9H,5-7H2,1-4H3,(H,13,16).
What are the key properties of acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate?
acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate has a molecular weight of 259.30 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate is sourced from PubChem (CID 145008702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).