2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid

C10H15N3O6S — CID 62627859

IUPAC2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H15N3O6S/c1-6(9(15)16)13(4)20(18,19)7-5-11(2)10(17)12(3)8(7)14/h5-6H,1-4H3,(H,15,16)
InChIKeyLGTXFJJJXJRHNA-UHFFFAOYSA-N
MW305.31 g/mol
LogP-1.82
Rot. Bonds4

About 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid

2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid (PubChem CID 62627859) has the molecular formula C10H15N3O6S and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid
PubChem CID62627859
Molecular FormulaC10H15N3O6S
Molecular Weight305.31 g/mol
Exact Mass305.07
IUPAC Name2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H15N3O6S/c1-6(9(15)16)13(4)20(18,19)7-5-11(2)10(17)12(3)8(7)14/h5-6H,1-4H3,(H,15,16)
InChIKeyLGTXFJJJXJRHNA-UHFFFAOYSA-N
XLogP-1.82
TPSA118.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid (CID 62627859) is 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid?
The InChIKey is LGTXFJJJXJRHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S/c1-6(9(15)16)13(4)20(18,19)7-5-11(2)10(17)12(3)8(7)14/h5-6H,1-4H3,(H,15,16).
What are the key properties of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid?
2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid has a molecular weight of 305.31 g/mol, XLogP of -1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 62627859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).