3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid

C12H17N3O4S — CID 61008567

IUPAC3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C12H17N3O4S/c1-4-15(6-5-8(16)17)11(18)9-7(2)13-12(19)14-10(9)20-3/h4-6H2,1-3H3,(H,16,17)(H,13,14,19)
InChIKeyCECRACFDRJIGBE-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.74
Rot. Bonds6

About 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid

3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 61008567) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID61008567
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C12H17N3O4S/c1-4-15(6-5-8(16)17)11(18)9-7(2)13-12(19)14-10(9)20-3/h4-6H2,1-3H3,(H,16,17)(H,13,14,19)
InChIKeyCECRACFDRJIGBE-UHFFFAOYSA-N
XLogP0.74
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (CID 61008567) is 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1c(SC)nc(=O)[nH]c1C.
What is the InChIKey of 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is CECRACFDRJIGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-15(6-5-8(16)17)11(18)9-7(2)13-12(19)14-10(9)20-3/h4-6H2,1-3H3,(H,16,17)(H,13,14,19).
What are the key properties of 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61008567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).