2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid

C12H19NO2S — CID 114991336

IUPAC2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid
SMILESCCC(CC)(C(=O)O)N(C)Cc1ccsc1
InChIInChI=1S/C12H19NO2S/c1-4-12(5-2,11(14)15)13(3)8-10-6-7-16-9-10/h6-7,9H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyLBHVFJBPKSDKNZ-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.82
Rot. Bonds6

About 2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid

2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid (PubChem CID 114991336) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid
PubChem CID114991336
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid
SMILESCCC(CC)(C(=O)O)N(C)Cc1ccsc1
InChIInChI=1S/C12H19NO2S/c1-4-12(5-2,11(14)15)13(3)8-10-6-7-16-9-10/h6-7,9H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyLBHVFJBPKSDKNZ-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(pyridin-4-ylmethyl)amino]butanoic acid
CID 114990218
2,2-diethyl-4-[methyl(thiophen-3-ylmethyl)amino]-4-oxobutanoic acid
CID 43527995
2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 79804142
2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 114991334
2-amino-N,2-dimethyl-N-(thiophen-3-ylmethyl)butanamide
CID 79797348
N,2,2-trimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 39966816
2,2,2-trifluoro-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 62733557
2-[ethyl(thiophen-3-ylmethyl)amino]acetic acid
CID 55028747
3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
CID 79889953
2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
2-(ethylamino)-N,2-dimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 62831220
4-(diethylamino)-4-ethyl-1-thiophen-3-ylhexan-3-one
CID 79061299

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid (CID 114991336) is 2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid is CCC(CC)(C(=O)O)N(C)Cc1ccsc1.
What is the InChIKey of 2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid?
The InChIKey is LBHVFJBPKSDKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-12(5-2,11(14)15)13(3)8-10-6-7-16-9-10/h6-7,9H,4-5,8H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid?
2-ethyl-2-[methyl(thiophen-3-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-3-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 114991336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).