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

C9H11NO3S — CID 574467

IUPAC4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCc1cccs1
InChIInChI=1S/C9H11NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-2,5H,3-4,6H2,(H,10,11)(H,12,13)
InChIKeyVAKOIYUDXVCKOV-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.23
Rot. Bonds5

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

4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid (PubChem CID 574467) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid
PubChem CID574467
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid
SMILESO=C(O)CCC(=O)NCc1cccs1
InChIInChI=1S/C9H11NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-2,5H,3-4,6H2,(H,10,11)(H,12,13)
InChIKeyVAKOIYUDXVCKOV-UHFFFAOYSA-N
XLogP1.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid (CID 574467) is 4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid is O=C(O)CCC(=O)NCc1cccs1.
What is the InChIKey of 4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid?
The InChIKey is VAKOIYUDXVCKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-2,5H,3-4,6H2,(H,10,11)(H,12,13).
What are the key properties of 4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid?
4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(thiophen-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 574467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).