2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid

C10H12N2O3S2 — CID 140573285

IUPAC2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1ncccc1S)C(=O)O
InChIInChI=1S/C10H12N2O3S2/c1-6(13)12-7(10(14)15)5-17-9-8(16)3-2-4-11-9/h2-4,7,16H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyLZILVCKPJABMSG-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.05
Rot. Bonds5

About 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid

2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 140573285) has the molecular formula C10H12N2O3S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID140573285
Molecular FormulaC10H12N2O3S2
Molecular Weight272.35 g/mol
Exact Mass272.03
IUPAC Name2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1ncccc1S)C(=O)O
InChIInChI=1S/C10H12N2O3S2/c1-6(13)12-7(10(14)15)5-17-9-8(16)3-2-4-11-9/h2-4,7,16H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyLZILVCKPJABMSG-UHFFFAOYSA-N
XLogP1.05
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid (CID 140573285) is 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid is CC(=O)NC(CSc1ncccc1S)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is LZILVCKPJABMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S2/c1-6(13)12-7(10(14)15)5-17-9-8(16)3-2-4-11-9/h2-4,7,16H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid?
2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(3-sulfanyl-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 140573285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).