2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

C9H11N3O4S — CID 64580891

IUPAC2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H11N3O4S/c1-5(13)11-6(8(15)16)4-17-9-10-3-2-7(14)12-9/h2-3,6H,4H2,1H3,(H,11,13)(H,15,16)(H,10,12,14)
InChIKeyGXEQBBFCLABKLC-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.55
Rot. Bonds5

About 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 64580891) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID64580891
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H11N3O4S/c1-5(13)11-6(8(15)16)4-17-9-10-3-2-7(14)12-9/h2-3,6H,4H2,1H3,(H,11,13)(H,15,16)(H,10,12,14)
InChIKeyGXEQBBFCLABKLC-UHFFFAOYSA-N
XLogP-0.55
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 64580891) is 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is CC(=O)NC(CSc1nccc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is GXEQBBFCLABKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-5(13)11-6(8(15)16)4-17-9-10-3-2-7(14)12-9/h2-3,6H,4H2,1H3,(H,11,13)(H,15,16)(H,10,12,14).
What are the key properties of 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 257.27 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 64580891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).