2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid

C6H12F3N3O4S — CID 123398581

IUPAC2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESNC(CCN(CC(F)(F)F)S(N)(=O)=O)C(=O)O
InChIInChI=1S/C6H12F3N3O4S/c7-6(8,9)3-12(17(11,15)16)2-1-4(10)5(13)14/h4H,1-3,10H2,(H,13,14)(H2,11,15,16)
InChIKeyFMBLSZBDVUCDDR-UHFFFAOYSA-N
MW279.24 g/mol
LogP-1.14
Rot. Bonds6

About 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid

2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 123398581) has the molecular formula C6H12F3N3O4S and a molecular weight of 279.24 g/mol. Its IUPAC name is 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID123398581
Molecular FormulaC6H12F3N3O4S
Molecular Weight279.24 g/mol
Exact Mass279.05
IUPAC Name2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESNC(CCN(CC(F)(F)F)S(N)(=O)=O)C(=O)O
InChIInChI=1S/C6H12F3N3O4S/c7-6(8,9)3-12(17(11,15)16)2-1-4(10)5(13)14/h4H,1-3,10H2,(H,13,14)(H2,11,15,16)
InChIKeyFMBLSZBDVUCDDR-UHFFFAOYSA-N
XLogP-1.14
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 89123541
2-Amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 89123542
(2S)-2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 144190614
2,4-Diaminobutanoic acid;2,2,2-trifluoroacetic acid
CID 172696945
(2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid
CID 174812494
2-Amino-4-(2-fluoroethylamino)butanoic acid
CID 179070615
2-Amino-4-[ethyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63053027
2-Amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63055645
2-Amino-4-[methyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 65532164
4-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid
CID 114805418
4-[Propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid
CID 114805545
2-Amino-4-[2,2-difluoroethyl(methyl)amino]butanoic acid
CID 116317072

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 123398581) is 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid is NC(CCN(CC(F)(F)F)S(N)(=O)=O)C(=O)O.
What is the InChIKey of 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is FMBLSZBDVUCDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O4S/c7-6(8,9)3-12(17(11,15)16)2-1-4(10)5(13)14/h4H,1-3,10H2,(H,13,14)(H2,11,15,16).
What are the key properties of 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid?
2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 279.24 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 123398581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).