3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid

C13H19NO3S — CID 62934552

IUPAC3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCCc1cccs1
InChIInChI=1S/C13H19NO3S/c1-13(2,9-12(16)17)8-11(15)14-6-5-10-4-3-7-18-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBNCGGNLJVKIFMJ-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.30
Rot. Bonds7

About 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid

3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid (PubChem CID 62934552) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid
PubChem CID62934552
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCCc1cccs1
InChIInChI=1S/C13H19NO3S/c1-13(2,9-12(16)17)8-11(15)14-6-5-10-4-3-7-18-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBNCGGNLJVKIFMJ-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic 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

4-amino-3,3-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157405
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159
2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)acetamide
CID 47207166
3-bromo-N-(2-thiophen-2-ylethyl)propanamide
CID 82109303
5-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 62031946
N-methyl-2-[[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]acetamide
CID 8772566
4-hydroxy-N-(2-thiophen-2-ylethyl)butanamide
CID 13185709
tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
CID 115141760
4-amino-2,2-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157089
N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 27770371
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-ethoxy-2,2-diphenylacetate
CID 8956999

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid (CID 62934552) is 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid is CC(C)(CC(=O)O)CC(=O)NCCc1cccs1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid?
The InChIKey is BNCGGNLJVKIFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,9-12(16)17)8-11(15)14-6-5-10-4-3-7-18-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(2-thiophen-2-ylethylamino)pentanoic acid is sourced from PubChem (CID 62934552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).