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

C13H21NO2S — CID 79485922

IUPAC2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid
SMILESCCC(C)(CN(C)CCc1cccs1)C(=O)O
InChIInChI=1S/C13H21NO2S/c1-4-13(2,12(15)16)10-14(3)8-7-11-6-5-9-17-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,15,16)
InChIKeyVUUOBRARMZRABO-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.72
Rot. Bonds7

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

2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid (PubChem CID 79485922) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid
PubChem CID79485922
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid
SMILESCCC(C)(CN(C)CCc1cccs1)C(=O)O
InChIInChI=1S/C13H21NO2S/c1-4-13(2,12(15)16)10-14(3)8-7-11-6-5-9-17-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,15,16)
InChIKeyVUUOBRARMZRABO-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[methyl(2-thiophen-2-ylethyl)amino]propan-2-ol
CID 78964655
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-methylbutanoic acid
CID 62271809
2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 65247891
2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 114991334
5-[methyl(2-thiophen-2-ylethyl)amino]pentan-2-one
CID 79486633
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
(2S)-1-[methyl(2-thiophen-2-ylethyl)amino]propan-2-ol
CID 94254566
2-[[ethyl(methyl)amino]methyl]-2-methylbutanoic acid
CID 62272487
2-[ethyl(4-thiophen-2-ylbutanoyl)amino]-2-methylpropanoic acid
CID 55123769
2,2-dimethyl-5-thiophen-2-ylpentanoic acid
CID 10846225
N-methyl-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;hydrochloride
CID 3065791
N-[(2-chlorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine;hydrochloride
CID 71750260

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid?
The IUPAC name of 2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid (CID 79485922) is 2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid is CCC(C)(CN(C)CCc1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid?
The InChIKey is VUUOBRARMZRABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-13(2,12(15)16)10-14(3)8-7-11-6-5-9-17-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid?
2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid has a molecular weight of 255.38 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid is sourced from PubChem (CID 79485922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).