2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid

C11H21NO2 — CID 77074395

IUPAC2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid
SMILESCCC(C)CN(C)CC=C(C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-9(2)8-12(4)7-6-10(3)11(13)14/h6,9H,5,7-8H2,1-4H3,(H,13,14)
InChIKeyNGIIBWALDWHPLL-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.00
Rot. Bonds6

About 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid

2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid (PubChem CID 77074395) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid
PubChem CID77074395
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid
SMILESCCC(C)CN(C)CC=C(C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-9(2)8-12(4)7-6-10(3)11(13)14/h6,9H,5,7-8H2,1-4H3,(H,13,14)
InChIKeyNGIIBWALDWHPLL-UHFFFAOYSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.00
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-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid (CID 77074395) is 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid is CCC(C)CN(C)CC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid?
The InChIKey is NGIIBWALDWHPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-9(2)8-12(4)7-6-10(3)11(13)14/h6,9H,5,7-8H2,1-4H3,(H,13,14).
What are the key properties of 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid?
2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-methylbutyl)amino]but-2-enoic acid is sourced from PubChem (CID 77074395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).