2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid

C13H17N5O4S — CID 167937744

IUPAC2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid
SMILESCC(C)n1cnc(S(=O)(=O)NC(Cc2ncccn2)C(=O)O)c1
InChIInChI=1S/C13H17N5O4S/c1-9(2)18-7-12(16-8-18)23(21,22)17-10(13(19)20)6-11-14-4-3-5-15-11/h3-5,7-10,17H,6H2,1-2H3,(H,19,20)
InChIKeyNTNPXAPFSCKQDF-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.23
Rot. Bonds7

About 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid

2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid (PubChem CID 167937744) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid
PubChem CID167937744
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid
SMILESCC(C)n1cnc(S(=O)(=O)NC(Cc2ncccn2)C(=O)O)c1
InChIInChI=1S/C13H17N5O4S/c1-9(2)18-7-12(16-8-18)23(21,22)17-10(13(19)20)6-11-14-4-3-5-15-11/h3-5,7-10,17H,6H2,1-2H3,(H,19,20)
InChIKeyNTNPXAPFSCKQDF-UHFFFAOYSA-N
XLogP0.23
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid?
The IUPAC name of 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid (CID 167937744) is 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid.
What is the SMILES notation for 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid?
The canonical SMILES for 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid is CC(C)n1cnc(S(=O)(=O)NC(Cc2ncccn2)C(=O)O)c1.
What is the InChIKey of 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid?
The InChIKey is NTNPXAPFSCKQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-9(2)18-7-12(16-8-18)23(21,22)17-10(13(19)20)6-11-14-4-3-5-15-11/h3-5,7-10,17H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid?
2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid has a molecular weight of 339.38 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]-3-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 167937744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).