ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate

C10H17NO4 — CID 87468799

IUPACethyl 2-(2-methylpropanoylamino)-3-oxobutanoate
SMILESCCOC(=O)C(NC(=O)C(C)C)C(C)=O
InChIInChI=1S/C10H17NO4/c1-5-15-10(14)8(7(4)12)11-9(13)6(2)3/h6,8H,5H2,1-4H3,(H,11,13)
InChIKeyBHTZJDNFGSPWGZ-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.28
Rot. Bonds5

About ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate

ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate (PubChem CID 87468799) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropanoylamino)-3-oxobutanoate
PubChem CID87468799
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl 2-(2-methylpropanoylamino)-3-oxobutanoate
SMILESCCOC(=O)C(NC(=O)C(C)C)C(C)=O
InChIInChI=1S/C10H17NO4/c1-5-15-10(14)8(7(4)12)11-9(13)6(2)3/h6,8H,5H2,1-4H3,(H,11,13)
InChIKeyBHTZJDNFGSPWGZ-UHFFFAOYSA-N
XLogP0.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate (CID 87468799) is ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate is CCOC(=O)C(NC(=O)C(C)C)C(C)=O.
What is the InChIKey of ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate?
The InChIKey is BHTZJDNFGSPWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-15-10(14)8(7(4)12)11-9(13)6(2)3/h6,8H,5H2,1-4H3,(H,11,13).
What are the key properties of ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate?
ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate has a molecular weight of 215.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate is sourced from PubChem (CID 87468799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).