2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid

C12H19NO2S — CID 114991334

IUPAC2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCCC(CC)(C(=O)O)N(C)Cc1cccs1
InChIInChI=1S/C12H19NO2S/c1-4-12(5-2,11(14)15)13(3)9-10-7-6-8-16-10/h6-8H,4-5,9H2,1-3H3,(H,14,15)
InChIKeyYOIORQALCJJRAK-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.82
Rot. Bonds6

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

2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 114991334) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID114991334
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCCC(CC)(C(=O)O)N(C)Cc1cccs1
InChIInChI=1S/C12H19NO2S/c1-4-12(5-2,11(14)15)13(3)9-10-7-6-8-16-10/h6-8H,4-5,9H2,1-3H3,(H,14,15)
InChIKeyYOIORQALCJJRAK-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid
CID 114991336
2-ethyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoic acid
CID 114990218
2-ethyl-2-(thiophen-2-ylmethoxy)butanoic acid
CID 114995683
3-methyl-3-[methyl(thiophen-2-ylmethyl)amino]butan-1-ol
CID 115134103
2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 65247891
2-ethyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid
CID 79803856
2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid
CID 79485922
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid
CID 62271809
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
3-ethyl-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 53016484
1,3-diethyl-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 116654591

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (CID 114991334) is 2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is CCC(CC)(C(=O)O)N(C)Cc1cccs1.
What is the InChIKey of 2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is YOIORQALCJJRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-12(5-2,11(14)15)13(3)9-10-7-6-8-16-10/h6-8H,4-5,9H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 114991334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).