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

C10H19NO2 — CID 76941185

IUPAC4-[methyl(2-methylbutyl)amino]but-2-enoic acid
SMILESCCC(C)CN(C)CC=CC(=O)O
InChIInChI=1S/C10H19NO2/c1-4-9(2)8-11(3)7-5-6-10(12)13/h5-6,9H,4,7-8H2,1-3H3,(H,12,13)
InChIKeyHTSSCLCJISDYDU-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.61
Rot. Bonds6

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

4-[methyl(2-methylbutyl)amino]but-2-enoic acid (PubChem CID 76941185) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-[methyl(2-methylbutyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[methyl(2-methylbutyl)amino]but-2-enoic acid
PubChem CID76941185
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name4-[methyl(2-methylbutyl)amino]but-2-enoic acid
SMILESCCC(C)CN(C)CC=CC(=O)O
InChIInChI=1S/C10H19NO2/c1-4-9(2)8-11(3)7-5-6-10(12)13/h5-6,9H,4,7-8H2,1-3H3,(H,12,13)
InChIKeyHTSSCLCJISDYDU-UHFFFAOYSA-N
XLogP1.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.61
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-[methyl(2-methylbutyl)amino]but-2-enoic acid?
The IUPAC name of 4-[methyl(2-methylbutyl)amino]but-2-enoic acid (CID 76941185) is 4-[methyl(2-methylbutyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[methyl(2-methylbutyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[methyl(2-methylbutyl)amino]but-2-enoic acid is CCC(C)CN(C)CC=CC(=O)O.
What is the InChIKey of 4-[methyl(2-methylbutyl)amino]but-2-enoic acid?
The InChIKey is HTSSCLCJISDYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-9(2)8-11(3)7-5-6-10(12)13/h5-6,9H,4,7-8H2,1-3H3,(H,12,13).
What are the key properties of 4-[methyl(2-methylbutyl)amino]but-2-enoic acid?
4-[methyl(2-methylbutyl)amino]but-2-enoic acid has a molecular weight of 185.27 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylbutyl)amino]but-2-enoic acid is sourced from PubChem (CID 76941185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).