4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid

C9H15NO3 — CID 71349012

IUPAC4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO3/c1-4-9(2,3)10-7(11)5-6-8(12)13/h5-6H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyHSCHIQLJESIBBI-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds4

About 4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid

4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 71349012) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID71349012
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)C=CC(=O)O
InChIInChI=1S/C9H15NO3/c1-4-9(2,3)10-7(11)5-6-8(12)13/h5-6H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyHSCHIQLJESIBBI-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid (CID 71349012) is 4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid is CCC(C)(C)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is HSCHIQLJESIBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-9(2,3)10-7(11)5-6-8(12)13/h5-6H,4H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 71349012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).