2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid

C12H19NO2S — CID 80526284

IUPAC2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
SMILESCCC(NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-4-9(11(14)15)13-8-12(2,3)10-6-5-7-16-10/h5-7,9,13H,4,8H2,1-3H3,(H,14,15)
InChIKeyDNJQFYOBWKAFNY-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.48
Rot. Bonds6

About 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid

2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid (PubChem CID 80526284) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
PubChem CID80526284
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
SMILESCCC(NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-4-9(11(14)15)13-8-12(2,3)10-6-5-7-16-10/h5-7,9,13H,4,8H2,1-3H3,(H,14,15)
InChIKeyDNJQFYOBWKAFNY-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The IUPAC name of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid (CID 80526284) is 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid is CCC(NCC(C)(C)c1cccs1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The InChIKey is DNJQFYOBWKAFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-9(11(14)15)13-8-12(2,3)10-6-5-7-16-10/h5-7,9,13H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid is sourced from PubChem (CID 80526284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).