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

C10H13NO3S — CID 2732266

IUPAC4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCCc1cccs1
InChIInChI=1S/C10H13NO3S/c12-9(3-4-10(13)14)11-6-5-8-2-1-7-15-8/h1-2,7H,3-6H2,(H,11,12)(H,13,14)
InChIKeyFUSYKGHEWKQDDM-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.27
Rot. Bonds6

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

4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid (PubChem CID 2732266) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid
PubChem CID2732266
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCCc1cccs1
InChIInChI=1S/C10H13NO3S/c12-9(3-4-10(13)14)11-6-5-8-2-1-7-15-8/h1-2,7H,3-6H2,(H,11,12)(H,13,14)
InChIKeyFUSYKGHEWKQDDM-UHFFFAOYSA-N
XLogP1.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid (CID 2732266) is 4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid is O=C(O)CCC(=O)NCCc1cccs1.
What is the InChIKey of 4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid?
The InChIKey is FUSYKGHEWKQDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-9(3-4-10(13)14)11-6-5-8-2-1-7-15-8/h1-2,7H,3-6H2,(H,11,12)(H,13,14).
What are the key properties of 4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid?
4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-thiophen-2-ylethylamino)butanoic acid is sourced from PubChem (CID 2732266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).