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

C9H12N2O3S — CID 114574065

IUPAC2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCc1nc(SCC(C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5(9(13)14)4-15-8-3-7(12)10-6(2)11-8/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyJUSYFWKPFCRQFU-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.89
Rot. Bonds4

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

2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114574065) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114574065
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCc1nc(SCC(C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5(9(13)14)4-15-8-3-7(12)10-6(2)11-8/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyJUSYFWKPFCRQFU-UHFFFAOYSA-N
XLogP0.89
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114574065) is 2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is Cc1nc(SCC(C)C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is JUSYFWKPFCRQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(9(13)14)4-15-8-3-7(12)10-6(2)11-8/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114574065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).