3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid

C9H11NO4S — CID 16783654

IUPAC3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
SMILESO=C(Cc1cccs1)NC(CO)C(=O)O
InChIInChI=1S/C9H11NO4S/c11-5-7(9(13)14)10-8(12)4-6-2-1-3-15-6/h1-3,7,11H,4-5H2,(H,10,12)(H,13,14)
InChIKeyXSDVWLSQKSKFSF-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.15
Rot. Bonds5

About 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid

3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid (PubChem CID 16783654) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
PubChem CID16783654
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
SMILESO=C(Cc1cccs1)NC(CO)C(=O)O
InChIInChI=1S/C9H11NO4S/c11-5-7(9(13)14)10-8(12)4-6-2-1-3-15-6/h1-3,7,11H,4-5H2,(H,10,12)(H,13,14)
InChIKeyXSDVWLSQKSKFSF-UHFFFAOYSA-N
XLogP-0.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid (CID 16783654) is 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid is O=C(Cc1cccs1)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
The InChIKey is XSDVWLSQKSKFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c11-5-7(9(13)14)10-8(12)4-6-2-1-3-15-6/h1-3,7,11H,4-5H2,(H,10,12)(H,13,14).
What are the key properties of 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid?
3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid has a molecular weight of 229.26 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid is sourced from PubChem (CID 16783654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).