2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H15F3N2O5S — CID 79790358

IUPAC2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCCS(=O)(=O)CCC(N)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O5S/c1-8(7(16)17,9(10,11)12)14-3-5-20(18,19)4-2-6(13)15/h14H,2-5H2,1H3,(H2,13,15)(H,16,17)
InChIKeyOSKFEWIGIUSOTM-UHFFFAOYSA-N
MW320.29 g/mol
LogP-0.73
Rot. Bonds8

About 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790358) has the molecular formula C9H15F3N2O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790358
Molecular FormulaC9H15F3N2O5S
Molecular Weight320.29 g/mol
Exact Mass320.07
IUPAC Name2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCCS(=O)(=O)CCC(N)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O5S/c1-8(7(16)17,9(10,11)12)14-3-5-20(18,19)4-2-6(13)15/h14H,2-5H2,1H3,(H2,13,15)(H,16,17)
InChIKeyOSKFEWIGIUSOTM-UHFFFAOYSA-N
XLogP-0.73
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790358) is 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NCCS(=O)(=O)CCC(N)=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is OSKFEWIGIUSOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O5S/c1-8(7(16)17,9(10,11)12)14-3-5-20(18,19)4-2-6(13)15/h14H,2-5H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 320.29 g/mol, XLogP of -0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).