2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid

C11H13NO4S2 — CID 122180361

IUPAC2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIInChI=1S/C11H13NO4S2/c1-7(11(16)18-6-10(14)15)12-9(13)5-8-3-2-4-17-8/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyOCVJURWQZYDKHB-ZETCQYMHSA-N
MW287.36 g/mol
LogP1.14
Rot. Bonds6

About 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid

2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid (PubChem CID 122180361) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
PubChem CID122180361
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIInChI=1S/C11H13NO4S2/c1-7(11(16)18-6-10(14)15)12-9(13)5-8-3-2-4-17-8/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyOCVJURWQZYDKHB-ZETCQYMHSA-N
XLogP1.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid (CID 122180361) is 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid is C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O.
What is the InChIKey of 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The InChIKey is OCVJURWQZYDKHB-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-7(11(16)18-6-10(14)15)12-9(13)5-8-3-2-4-17-8/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid has a molecular weight of 287.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid is sourced from PubChem (CID 122180361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).