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

C11H15N3O4S — CID 60988879

IUPAC3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C11H15N3O4S/c1-6-8(9(19-3)13-11(18)12-6)10(17)14(2)5-4-7(15)16/h4-5H2,1-3H3,(H,15,16)(H,12,13,18)
InChIKeyCGICOFOPPABDBI-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.35
Rot. Bonds5

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

3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (PubChem CID 60988879) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
PubChem CID60988879
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C11H15N3O4S/c1-6-8(9(19-3)13-11(18)12-6)10(17)14(2)5-4-7(15)16/h4-5H2,1-3H3,(H,15,16)(H,12,13,18)
InChIKeyCGICOFOPPABDBI-UHFFFAOYSA-N
XLogP0.35
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid (CID 60988879) is 3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
The InChIKey is CGICOFOPPABDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-6-8(9(19-3)13-11(18)12-6)10(17)14(2)5-4-7(15)16/h4-5H2,1-3H3,(H,15,16)(H,12,13,18).
What are the key properties of 3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid?
3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60988879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).