4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid

C10H17NO4 — CID 77055914

IUPAC4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCOCC(NC(=O)C=CC(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-7(2)8(6-15-3)11-9(12)4-5-10(13)14/h4-5,7-8H,6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyIJQXEIOLHLDGSH-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.41
Rot. Bonds6

About 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid

4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 77055914) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID77055914
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCOCC(NC(=O)C=CC(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-7(2)8(6-15-3)11-9(12)4-5-10(13)14/h4-5,7-8H,6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyIJQXEIOLHLDGSH-UHFFFAOYSA-N
XLogP0.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
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 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid (CID 77055914) is 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid is COCC(NC(=O)C=CC(=O)O)C(C)C.
What is the InChIKey of 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is IJQXEIOLHLDGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(2)8(6-15-3)11-9(12)4-5-10(13)14/h4-5,7-8H,6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid?
4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77055914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).