2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid

C9H13N3O6S — CID 43351297

IUPAC2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-4(2)6(8(14)15)12-19(17,18)5-3-10-9(16)11-7(5)13/h3-4,6,12H,1-2H3,(H,14,15)(H2,10,11,13,16)
InChIKeyRKMPNCKKOUEQNZ-UHFFFAOYSA-N
MW291.29 g/mol
LogP-1.55
Rot. Bonds5

About 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid

2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 43351297) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID43351297
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-4(2)6(8(14)15)12-19(17,18)5-3-10-9(16)11-7(5)13/h3-4,6,12H,1-2H3,(H,14,15)(H2,10,11,13,16)
InChIKeyRKMPNCKKOUEQNZ-UHFFFAOYSA-N
XLogP-1.55
TPSA149.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid (CID 43351297) is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is RKMPNCKKOUEQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-4(2)6(8(14)15)12-19(17,18)5-3-10-9(16)11-7(5)13/h3-4,6,12H,1-2H3,(H,14,15)(H2,10,11,13,16).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid?
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 291.29 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43351297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).