2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid

C6H11F3N2O4S — CID 87358081

IUPAC2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
SMILESNC(CCNS(=O)(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H11F3N2O4S/c7-6(8,9)3-16(14,15)11-2-1-4(10)5(12)13/h4,11H,1-3,10H2,(H,12,13)
InChIKeyYHIUGSMWAAYFJE-UHFFFAOYSA-N
MW264.22 g/mol
LogP-0.73
Rot. Bonds6

About 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid

2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid (PubChem CID 87358081) has the molecular formula C6H11F3N2O4S and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
PubChem CID87358081
Molecular FormulaC6H11F3N2O4S
Molecular Weight264.22 g/mol
Exact Mass264.04
IUPAC Name2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
SMILESNC(CCNS(=O)(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H11F3N2O4S/c7-6(8,9)3-16(14,15)11-2-1-4(10)5(12)13/h4,11H,1-3,10H2,(H,12,13)
InChIKeyYHIUGSMWAAYFJE-UHFFFAOYSA-N
XLogP-0.73
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
The IUPAC name of 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid (CID 87358081) is 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
The canonical SMILES for 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid is NC(CCNS(=O)(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
The InChIKey is YHIUGSMWAAYFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O4S/c7-6(8,9)3-16(14,15)11-2-1-4(10)5(12)13/h4,11H,1-3,10H2,(H,12,13).
What are the key properties of 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid?
2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid has a molecular weight of 264.22 g/mol, XLogP of -0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid is sourced from PubChem (CID 87358081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).