[2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

C15H21NO7 — CID 58695531

IUPAC[2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
SMILESC=C(C)C(=O)NC(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C15H21NO7/c1-9(2)15(21)16-12(7-22-13(19)5-10(3)17)8-23-14(20)6-11(4)18/h12H,1,5-8H2,2-4H3,(H,16,21)
InChIKeySLAPGPGKSFJBPS-UHFFFAOYSA-N
MW327.33 g/mol
LogP0.09
Rot. Bonds10

About [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate

[2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (PubChem CID 58695531) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
PubChem CID58695531
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name[2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
SMILESC=C(C)C(=O)NC(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C15H21NO7/c1-9(2)15(21)16-12(7-22-13(19)5-10(3)17)8-23-14(20)6-11(4)18/h12H,1,5-8H2,2-4H3,(H,16,21)
InChIKeySLAPGPGKSFJBPS-UHFFFAOYSA-N
XLogP0.09
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The IUPAC name of [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate (CID 58695531) is [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate.
What is the SMILES notation for [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The canonical SMILES for [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is C=C(C)C(=O)NC(COC(=O)CC(C)=O)COC(=O)CC(C)=O.
What is the InChIKey of [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
The InChIKey is SLAPGPGKSFJBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO7/c1-9(2)15(21)16-12(7-22-13(19)5-10(3)17)8-23-14(20)6-11(4)18/h12H,1,5-8H2,2-4H3,(H,16,21).
What are the key properties of [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate?
[2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate has a molecular weight of 327.33 g/mol, XLogP of 0.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate is sourced from PubChem (CID 58695531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).