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

C11H17N3O6S — CID 43090451

IUPAC4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H17N3O6S/c1-12-7-8(10(17)14(3)11(12)18)21(19,20)13(2)6-4-5-9(15)16/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyKQXNPINGTLNSBT-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.43
Rot. Bonds6

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

4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid (PubChem CID 43090451) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid
PubChem CID43090451
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H17N3O6S/c1-12-7-8(10(17)14(3)11(12)18)21(19,20)13(2)6-4-5-9(15)16/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyKQXNPINGTLNSBT-UHFFFAOYSA-N
XLogP-1.43
TPSA118.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid (CID 43090451) is 4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid?
The InChIKey is KQXNPINGTLNSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-12-7-8(10(17)14(3)11(12)18)21(19,20)13(2)6-4-5-9(15)16/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid?
4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43090451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).