2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C11H15N3O4S — CID 107768366

IUPAC2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCCc1nc(SCC(NC(C)=O)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C11H15N3O4S/c1-3-8-13-9(16)4-10(14-8)19-5-7(11(17)18)12-6(2)15/h4,7H,3,5H2,1-2H3,(H,12,15)(H,17,18)(H,13,14,16)
InChIKeyHAQSARBVIWSYFG-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.01
Rot. Bonds6

About 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 107768366) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID107768366
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCCc1nc(SCC(NC(C)=O)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C11H15N3O4S/c1-3-8-13-9(16)4-10(14-8)19-5-7(11(17)18)12-6(2)15/h4,7H,3,5H2,1-2H3,(H,12,15)(H,17,18)(H,13,14,16)
InChIKeyHAQSARBVIWSYFG-UHFFFAOYSA-N
XLogP0.01
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 107768366) is 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CCc1nc(SCC(NC(C)=O)C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is HAQSARBVIWSYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-3-8-13-9(16)4-10(14-8)19-5-7(11(17)18)12-6(2)15/h4,7H,3,5H2,1-2H3,(H,12,15)(H,17,18)(H,13,14,16).
What are the key properties of 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 107768366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).