3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid

C10H16N2O4 — CID 59956585

IUPAC3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(C(=O)O)C(C)C(=O)NC(C)C(=O)NC
InChIInChI=1S/C10H16N2O4/c1-5(6(2)10(15)16)8(13)12-7(3)9(14)11-4/h5,7H,2H2,1,3-4H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyPFZPYTFGYCLXEH-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.49
Rot. Bonds5

About 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid

3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid (PubChem CID 59956585) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
PubChem CID59956585
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(C(=O)O)C(C)C(=O)NC(C)C(=O)NC
InChIInChI=1S/C10H16N2O4/c1-5(6(2)10(15)16)8(13)12-7(3)9(14)11-4/h5,7H,2H2,1,3-4H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyPFZPYTFGYCLXEH-UHFFFAOYSA-N
XLogP-0.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid (CID 59956585) is 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid is C=C(C(=O)O)C(C)C(=O)NC(C)C(=O)NC.
What is the InChIKey of 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid?
The InChIKey is PFZPYTFGYCLXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-5(6(2)10(15)16)8(13)12-7(3)9(14)11-4/h5,7H,2H2,1,3-4H3,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid?
3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 59956585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).