methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate

C9H13NO5 — CID 20660438

IUPACmethyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate
SMILESCCC(=O)NC(=O)C(=O)C(C)C(=O)OC
InChIInChI=1S/C9H13NO5/c1-4-6(11)10-8(13)7(12)5(2)9(14)15-3/h5H,4H2,1-3H3,(H,10,11,13)
InChIKeyQQWQZFUSFPJVAY-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.58
Rot. Bonds4

About methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate

methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate (PubChem CID 20660438) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate
PubChem CID20660438
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namemethyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate
SMILESCCC(=O)NC(=O)C(=O)C(C)C(=O)OC
InChIInChI=1S/C9H13NO5/c1-4-6(11)10-8(13)7(12)5(2)9(14)15-3/h5H,4H2,1-3H3,(H,10,11,13)
InChIKeyQQWQZFUSFPJVAY-UHFFFAOYSA-N
XLogP-0.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate?
The IUPAC name of methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate (CID 20660438) is methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate?
The canonical SMILES for methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate is CCC(=O)NC(=O)C(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate?
The InChIKey is QQWQZFUSFPJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-4-6(11)10-8(13)7(12)5(2)9(14)15-3/h5H,4H2,1-3H3,(H,10,11,13).
What are the key properties of methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate?
methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate has a molecular weight of 215.20 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3,4-dioxo-4-(propanoylamino)butanoate is sourced from PubChem (CID 20660438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).