2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid

C7H11NO4 — CID 56634275

IUPAC2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid
SMILESCOC(=O)C/C(C)=N/CC(=O)O
InChIInChI=1S/C7H11NO4/c1-5(3-7(11)12-2)8-4-6(9)10/h3-4H2,1-2H3,(H,9,10)/b8-5+
InChIKeyUOTZJVBNTBXGAA-VMPITWQZSA-N
MW173.17 g/mol
LogP0.09
Rot. Bonds4

About 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid

2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid (PubChem CID 56634275) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid
PubChem CID56634275
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid
SMILESCOC(=O)C/C(C)=N/CC(=O)O
InChIInChI=1S/C7H11NO4/c1-5(3-7(11)12-2)8-4-6(9)10/h3-4H2,1-2H3,(H,9,10)/b8-5+
InChIKeyUOTZJVBNTBXGAA-VMPITWQZSA-N
XLogP0.09
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.09
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-4-oxobutan-2-ylidene)amino]acetic acid?
The IUPAC name of 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid (CID 56634275) is 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid?
The canonical SMILES for 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid is COC(=O)C/C(C)=N/CC(=O)O.
What is the InChIKey of 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid?
The InChIKey is UOTZJVBNTBXGAA-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(3-7(11)12-2)8-4-6(9)10/h3-4H2,1-2H3,(H,9,10)/b8-5+.
What are the key properties of 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid?
2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid has a molecular weight of 173.17 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]acetic acid is sourced from PubChem (CID 56634275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).