methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate

C9H15NO4 — CID 91621076

IUPACmethyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(=O)C(C)C
InChIInChI=1S/C9H15NO4/c1-6(2)9(13)10(3)7(11)5-8(12)14-4/h6H,5H2,1-4H3
InChIKeyWEGWTVQAFWTUKR-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.19
Rot. Bonds3

About methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate

methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate (PubChem CID 91621076) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate
PubChem CID91621076
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(=O)C(C)C
InChIInChI=1S/C9H15NO4/c1-6(2)9(13)10(3)7(11)5-8(12)14-4/h6H,5H2,1-4H3
InChIKeyWEGWTVQAFWTUKR-UHFFFAOYSA-N
XLogP0.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.19
H-Bond Donors ≤ 50
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 methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate (CID 91621076) is methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate is COC(=O)CC(=O)N(C)C(=O)C(C)C.
What is the InChIKey of methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate?
The InChIKey is WEGWTVQAFWTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(2)9(13)10(3)7(11)5-8(12)14-4/h6H,5H2,1-4H3.
What are the key properties of methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate?
methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate has a molecular weight of 201.22 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(2-methylpropanoyl)amino]-3-oxopropanoate is sourced from PubChem (CID 91621076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).