2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid

C11H15NO3S — CID 103498386

IUPAC2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1ccsc1
InChIInChI=1S/C11H15NO3S/c1-7(8(2)11(14)15)10(13)12-5-9-3-4-16-6-9/h3-4,6-8H,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyGLIGXDJTPMYYMV-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.72
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid

2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid (PubChem CID 103498386) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid
PubChem CID103498386
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1ccsc1
InChIInChI=1S/C11H15NO3S/c1-7(8(2)11(14)15)10(13)12-5-9-3-4-16-6-9/h3-4,6-8H,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyGLIGXDJTPMYYMV-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)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

3-amino-2-methyl-3-sulfanylidene-N-(thiophen-3-ylmethyl)propanamide
CID 63243923
2-amino-4-methyl-N-(thiophen-3-ylmethyl)pentanamide
CID 63246547
(2R)-2-(thiophen-3-ylmethylamino)propanoic acid
CID 51883451
(2S)-2-amino-N-(thiophen-3-ylmethyl)butanamide
CID 79023085
2-carbamothioyl-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 63243966
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 76988786
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
2-amino-N-(thiophen-3-ylmethyl)butanediamide
CID 63246274
2-piperazin-1-yl-N-(thiophen-3-ylmethyl)propanamide
CID 63244626
1-prop-2-ynyl-3-(thiophen-3-ylmethyl)urea
CID 130682664
methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate
CID 112617233
2-methyl-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 59609658

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid (CID 103498386) is 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid is CC(C(=O)O)C(C)C(=O)NCc1ccsc1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid?
The InChIKey is GLIGXDJTPMYYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(8(2)11(14)15)10(13)12-5-9-3-4-16-6-9/h3-4,6-8H,5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid?
2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(thiophen-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 103498386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).