2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid

C9H15NO4 — CID 123874602

IUPAC2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid
SMILESCOC(=O)C(C)/C(C)=N/C(C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-5(9(13)14-4)6(2)10-7(3)8(11)12/h5,7H,1-4H3,(H,11,12)/b10-6+
InChIKeyWMXRBXAVODGIOD-UXBLZVDNSA-N
MW201.22 g/mol
LogP0.73
Rot. Bonds4

About 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid

2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid (PubChem CID 123874602) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid
PubChem CID123874602
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid
SMILESCOC(=O)C(C)/C(C)=N/C(C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-5(9(13)14-4)6(2)10-7(3)8(11)12/h5,7H,1-4H3,(H,11,12)/b10-6+
InChIKeyWMXRBXAVODGIOD-UXBLZVDNSA-N
XLogP0.73
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid?
The IUPAC name of 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid (CID 123874602) is 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid.
What is the SMILES notation for 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid?
The canonical SMILES for 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid is COC(=O)C(C)/C(C)=N/C(C)C(=O)O.
What is the InChIKey of 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid?
The InChIKey is WMXRBXAVODGIOD-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5(9(13)14-4)6(2)10-7(3)8(11)12/h5,7H,1-4H3,(H,11,12)/b10-6+.
What are the key properties of 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid?
2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methyl-4-oxobutan-2-ylidene)amino]propanoic acid is sourced from PubChem (CID 123874602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).