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

C11H17NO2S — CID 43527695

IUPAC3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)Cc1cccs1
InChIInChI=1S/C11H17NO2S/c1-8(2)10(11(13)14)12(3)7-9-5-4-6-15-9/h4-6,8,10H,7H2,1-3H3,(H,13,14)
InChIKeyKJZPQSLCPLOLCY-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.29
Rot. Bonds5

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

3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 43527695) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID43527695
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)Cc1cccs1
InChIInChI=1S/C11H17NO2S/c1-8(2)10(11(13)14)12(3)7-9-5-4-6-15-9/h4-6,8,10H,7H2,1-3H3,(H,13,14)
InChIKeyKJZPQSLCPLOLCY-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
2-[methyl(thiophen-2-ylmethyl)sulfamoyl]propanoic acid
CID 61454199
(2S)-3-methyl-2-[methyl-(5-sulfanylidene-8-thiophen-2-yloctanoyl)amino]butanoic acid
CID 158339018
2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732
4-amino-N-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 43527540
(2R)-2-amino-N,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 79011600
(2R)-2-(3-hydroxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetic acid
CID 97203516
(2S)-2-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethoxy]propanoic acid
CID 104876158
1,1-dimethyl-3-propan-2-yl-3-(thiophen-2-ylmethyl)urea
CID 115591362
3,3-dimethyl-2-[methyl(thiophen-2-ylmethyl)amino]butan-1-ol
CID 115883398
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]butanoic acid
CID 115249975
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 55097027

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (CID 43527695) is 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is CC(C)C(C(=O)O)N(C)Cc1cccs1.
What is the InChIKey of 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is KJZPQSLCPLOLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-8(2)10(11(13)14)12(3)7-9-5-4-6-15-9/h4-6,8,10H,7H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 227.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 43527695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).