2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid

C12H23NO2 — CID 77101675

IUPAC2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid
SMILESCCC(=CCN(C)C(C)(C)CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-6-10(11(14)15)8-9-13(5)12(3,4)7-2/h8H,6-7,9H2,1-5H3,(H,14,15)
InChIKeyWCVZHCLWNYLKLR-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.53
Rot. Bonds6

About 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid

2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid (PubChem CID 77101675) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid
PubChem CID77101675
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid
SMILESCCC(=CCN(C)C(C)(C)CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-6-10(11(14)15)8-9-13(5)12(3,4)7-2/h8H,6-7,9H2,1-5H3,(H,14,15)
InChIKeyWCVZHCLWNYLKLR-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.53
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 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid (CID 77101675) is 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid is CCC(=CCN(C)C(C)(C)CC)C(=O)O.
What is the InChIKey of 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid?
The InChIKey is WCVZHCLWNYLKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-10(11(14)15)8-9-13(5)12(3,4)7-2/h8H,6-7,9H2,1-5H3,(H,14,15).
What are the key properties of 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid?
2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 77101675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).