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

C12H15N3O4S — CID 107768405

IUPAC2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6(16)13-8(12(18)19)5-20-10-4-9(17)14-11(15-10)7-2-3-7/h4,7-8H,2-3,5H2,1H3,(H,13,16)(H,18,19)(H,14,15,17)
InChIKeyNTNHKDFIVXEKBN-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.33
Rot. Bonds6

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

2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 107768405) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID107768405
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6(16)13-8(12(18)19)5-20-10-4-9(17)14-11(15-10)7-2-3-7/h4,7-8H,2-3,5H2,1H3,(H,13,16)(H,18,19)(H,14,15,17)
InChIKeyNTNHKDFIVXEKBN-UHFFFAOYSA-N
XLogP0.33
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.33
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-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 107768405) is 2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CC(=O)NC(CSc1cc(=O)[nH]c(C2CC2)n1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is NTNHKDFIVXEKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6(16)13-8(12(18)19)5-20-10-4-9(17)14-11(15-10)7-2-3-7/h4,7-8H,2-3,5H2,1H3,(H,13,16)(H,18,19)(H,14,15,17).
What are the key properties of 2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-acetamido-3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.33, 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-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 107768405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).