4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid

C11H21NO2 — CID 76940914

IUPAC4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid
SMILESCC(N(C)CC=CC(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-9(11(2,3)4)12(5)8-6-7-10(13)14/h6-7,9H,8H2,1-5H3,(H,13,14)
InChIKeySUUJSXGPDUVBIW-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.99
Rot. Bonds4

About 4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid

4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid (PubChem CID 76940914) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid
PubChem CID76940914
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid
SMILESCC(N(C)CC=CC(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-9(11(2,3)4)12(5)8-6-7-10(13)14/h6-7,9H,8H2,1-5H3,(H,13,14)
InChIKeySUUJSXGPDUVBIW-UHFFFAOYSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
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-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid?
The IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid (CID 76940914) is 4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid is CC(N(C)CC=CC(=O)O)C(C)(C)C.
What is the InChIKey of 4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid?
The InChIKey is SUUJSXGPDUVBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(11(2,3)4)12(5)8-6-7-10(13)14/h6-7,9H,8H2,1-5H3,(H,13,14).
What are the key properties of 4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid?
4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 76940914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).