2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid

C10H15F3N2O5S — CID 60839219

IUPAC2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3N2O5S/c11-10(12,13)6-14-8(16)3-15(4-9(17)18)7-1-2-21(19,20)5-7/h7H,1-6H2,(H,14,16)(H,17,18)
InChIKeyAGMOTZAGANYIJJ-UHFFFAOYSA-N
MW332.30 g/mol
LogP-0.76
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid (PubChem CID 60839219) has the molecular formula C10H15F3N2O5S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid
PubChem CID60839219
Molecular FormulaC10H15F3N2O5S
Molecular Weight332.30 g/mol
Exact Mass332.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15F3N2O5S/c11-10(12,13)6-14-8(16)3-15(4-9(17)18)7-1-2-21(19,20)5-7/h7H,1-6H2,(H,14,16)(H,17,18)
InChIKeyAGMOTZAGANYIJJ-UHFFFAOYSA-N
XLogP-0.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid (CID 60839219) is 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid is O=C(O)CN(CC(=O)NCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid?
The InChIKey is AGMOTZAGANYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5S/c11-10(12,13)6-14-8(16)3-15(4-9(17)18)7-1-2-21(19,20)5-7/h7H,1-6H2,(H,14,16)(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid has a molecular weight of 332.30 g/mol, XLogP of -0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 60839219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).