4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid

C11H17NO5 — CID 86613604

IUPAC4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid
SMILESC=C(C)C(=O)NCC(C)OC(=O)CCC(=O)O
InChIInChI=1S/C11H17NO5/c1-7(2)11(16)12-6-8(3)17-10(15)5-4-9(13)14/h8H,1,4-6H2,2-3H3,(H,12,16)(H,13,14)
InChIKeyQJKZPGPOKJMHNB-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.48
Rot. Bonds7

About 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid

4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid (PubChem CID 86613604) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid
PubChem CID86613604
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid
SMILESC=C(C)C(=O)NCC(C)OC(=O)CCC(=O)O
InChIInChI=1S/C11H17NO5/c1-7(2)11(16)12-6-8(3)17-10(15)5-4-9(13)14/h8H,1,4-6H2,2-3H3,(H,12,16)(H,13,14)
InChIKeyQJKZPGPOKJMHNB-UHFFFAOYSA-N
XLogP0.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid (CID 86613604) is 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid is C=C(C)C(=O)NCC(C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid?
The InChIKey is QJKZPGPOKJMHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(2)11(16)12-6-8(3)17-10(15)5-4-9(13)14/h8H,1,4-6H2,2-3H3,(H,12,16)(H,13,14).
What are the key properties of 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid?
4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-4-oxobutanoic acid is sourced from PubChem (CID 86613604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).