2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid

C11H16F3N5O4S — CID 123588531

IUPAC2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid
SMILESCc1cc(C(F)(F)F)nc(CN(CCC(N)C(=O)O)S(N)(=O)=O)n1
InChIInChI=1S/C11H16F3N5O4S/c1-6-4-8(11(12,13)14)18-9(17-6)5-19(24(16,22)23)3-2-7(15)10(20)21/h4,7H,2-3,5,15H2,1H3,(H,20,21)(H2,16,22,23)
InChIKeyOCIUOPJAAOHFRX-UHFFFAOYSA-N
MW371.34 g/mol
LogP-0.39
Rot. Bonds7

About 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid

2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid (PubChem CID 123588531) has the molecular formula C11H16F3N5O4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid
PubChem CID123588531
Molecular FormulaC11H16F3N5O4S
Molecular Weight371.34 g/mol
Exact Mass371.09
IUPAC Name2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid
SMILESCc1cc(C(F)(F)F)nc(CN(CCC(N)C(=O)O)S(N)(=O)=O)n1
InChIInChI=1S/C11H16F3N5O4S/c1-6-4-8(11(12,13)14)18-9(17-6)5-19(24(16,22)23)3-2-7(15)10(20)21/h4,7H,2-3,5,15H2,1H3,(H,20,21)(H2,16,22,23)
InChIKeyOCIUOPJAAOHFRX-UHFFFAOYSA-N
XLogP-0.39
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid?
The IUPAC name of 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid (CID 123588531) is 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid is Cc1cc(C(F)(F)F)nc(CN(CCC(N)C(=O)O)S(N)(=O)=O)n1.
What is the InChIKey of 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid?
The InChIKey is OCIUOPJAAOHFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O4S/c1-6-4-8(11(12,13)14)18-9(17-6)5-19(24(16,22)23)3-2-7(15)10(20)21/h4,7H,2-3,5,15H2,1H3,(H,20,21)(H2,16,22,23).
What are the key properties of 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid?
2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid has a molecular weight of 371.34 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-sulfamoylamino]butanoic acid is sourced from PubChem (CID 123588531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).