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

C9H15NO3 — CID 43529281

IUPAC(E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)/C=C/C(=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)/b6-5+
InChIKeyHSCHIQLJESIBBI-AATRIKPKSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds4

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

(E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 43529281) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID43529281
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)/C=C/C(=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)/b6-5+
InChIKeyHSCHIQLJESIBBI-AATRIKPKSA-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'}

Analyze (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid (CID 43529281) is (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid is CCC(C)(C)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is HSCHIQLJESIBBI-AATRIKPKSA-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)/b6-5+.
What are the key properties of (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid?
(E)-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 (E)-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 43529281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).