prop-2-enyl 4-(2-oxobutanoylamino)butanoate

C11H17NO4 — CID 59869352

IUPACprop-2-enyl 4-(2-oxobutanoylamino)butanoate
SMILESC=CCOC(=O)CCCNC(=O)C(=O)CC
InChIInChI=1S/C11H17NO4/c1-3-8-16-10(14)6-5-7-12-11(15)9(13)4-2/h3H,1,4-8H2,2H3,(H,12,15)
InChIKeyBHZVUFUQQYUCGK-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.59
Rot. Bonds8

About prop-2-enyl 4-(2-oxobutanoylamino)butanoate

prop-2-enyl 4-(2-oxobutanoylamino)butanoate (PubChem CID 59869352) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is prop-2-enyl 4-(2-oxobutanoylamino)butanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(2-oxobutanoylamino)butanoate
PubChem CID59869352
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameprop-2-enyl 4-(2-oxobutanoylamino)butanoate
SMILESC=CCOC(=O)CCCNC(=O)C(=O)CC
InChIInChI=1S/C11H17NO4/c1-3-8-16-10(14)6-5-7-12-11(15)9(13)4-2/h3H,1,4-8H2,2H3,(H,12,15)
InChIKeyBHZVUFUQQYUCGK-UHFFFAOYSA-N
XLogP0.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(2-oxobutanoylamino)butanoate?
The IUPAC name of prop-2-enyl 4-(2-oxobutanoylamino)butanoate (CID 59869352) is prop-2-enyl 4-(2-oxobutanoylamino)butanoate.
What is the SMILES notation for prop-2-enyl 4-(2-oxobutanoylamino)butanoate?
The canonical SMILES for prop-2-enyl 4-(2-oxobutanoylamino)butanoate is C=CCOC(=O)CCCNC(=O)C(=O)CC.
What is the InChIKey of prop-2-enyl 4-(2-oxobutanoylamino)butanoate?
The InChIKey is BHZVUFUQQYUCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-8-16-10(14)6-5-7-12-11(15)9(13)4-2/h3H,1,4-8H2,2H3,(H,12,15).
What are the key properties of prop-2-enyl 4-(2-oxobutanoylamino)butanoate?
prop-2-enyl 4-(2-oxobutanoylamino)butanoate has a molecular weight of 227.26 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(2-oxobutanoylamino)butanoate is sourced from PubChem (CID 59869352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).