3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid

C10H17NO3 — CID 134359904

IUPAC3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)(C)CC
InChIInChI=1S/C10H17NO3/c1-5-10(3,4)11-9(14)7(2)6-8(12)13/h2,5-6H2,1,3-4H3,(H,11,14)(H,12,13)
InChIKeyNKIKKEFOJHJTIJ-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds5

About 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid

3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid (PubChem CID 134359904) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid
PubChem CID134359904
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)(C)CC
InChIInChI=1S/C10H17NO3/c1-5-10(3,4)11-9(14)7(2)6-8(12)13/h2,5-6H2,1,3-4H3,(H,11,14)(H,12,13)
InChIKeyNKIKKEFOJHJTIJ-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
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 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid (CID 134359904) is 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)NC(C)(C)CC.
What is the InChIKey of 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid?
The InChIKey is NKIKKEFOJHJTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-10(3,4)11-9(14)7(2)6-8(12)13/h2,5-6H2,1,3-4H3,(H,11,14)(H,12,13).
What are the key properties of 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid?
3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-ylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 134359904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).