[2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate

C11H17NO4 — CID 20789161

IUPAC[2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)NC(=O)CC(C)=O
InChIInChI=1S/C11H17NO4/c1-5-10(15)16-7-11(3,4)12-9(14)6-8(2)13/h5H,1,6-7H2,2-4H3,(H,12,14)
InChIKeyMETCBMXZUGGYHS-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.59
Rot. Bonds6

About [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate

[2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate (PubChem CID 20789161) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate
PubChem CID20789161
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name[2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)NC(=O)CC(C)=O
InChIInChI=1S/C11H17NO4/c1-5-10(15)16-7-11(3,4)12-9(14)6-8(2)13/h5H,1,6-7H2,2-4H3,(H,12,14)
InChIKeyMETCBMXZUGGYHS-UHFFFAOYSA-N
XLogP0.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate?
The IUPAC name of [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate (CID 20789161) is [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate.
What is the SMILES notation for [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate?
The canonical SMILES for [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate is C=CC(=O)OCC(C)(C)NC(=O)CC(C)=O.
What is the InChIKey of [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate?
The InChIKey is METCBMXZUGGYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5-10(15)16-7-11(3,4)12-9(14)6-8(2)13/h5H,1,6-7H2,2-4H3,(H,12,14).
What are the key properties of [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate?
[2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate has a molecular weight of 227.26 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(3-oxobutanoylamino)propyl] prop-2-enoate is sourced from PubChem (CID 20789161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).