2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid

C9H11NO3S2 — CID 43355329

IUPAC2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
SMILESCC(NC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C9H11NO3S2/c1-6(9(12)13)10-7(11)5-15-8-3-2-4-14-8/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJJRBQPNTNXUNOX-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.43
Rot. Bonds5

About 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid

2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid (PubChem CID 43355329) has the molecular formula C9H11NO3S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
PubChem CID43355329
Molecular FormulaC9H11NO3S2
Molecular Weight245.32 g/mol
Exact Mass245.02
IUPAC Name2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
SMILESCC(NC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C9H11NO3S2/c1-6(9(12)13)10-7(11)5-15-8-3-2-4-14-8/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJJRBQPNTNXUNOX-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid (CID 43355329) is 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid is CC(NC(=O)CSc1cccs1)C(=O)O.
What is the InChIKey of 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
The InChIKey is JJRBQPNTNXUNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S2/c1-6(9(12)13)10-7(11)5-15-8-3-2-4-14-8/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 43355329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).