2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid

C12H17NO3S — CID 65297715

IUPAC2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid
SMILESCC(C)(CC(=O)NCCc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-12(2,11(15)16)8-10(14)13-6-5-9-4-3-7-17-9/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGHRCXVUFFXMITR-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.91
Rot. Bonds6

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

2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid (PubChem CID 65297715) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid
PubChem CID65297715
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid
SMILESCC(C)(CC(=O)NCCc1cccs1)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-12(2,11(15)16)8-10(14)13-6-5-9-4-3-7-17-9/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGHRCXVUFFXMITR-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid (CID 65297715) is 2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid is CC(C)(CC(=O)NCCc1cccs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid?
The InChIKey is GHRCXVUFFXMITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,11(15)16)8-10(14)13-6-5-9-4-3-7-17-9/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid?
2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid is sourced from PubChem (CID 65297715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).