(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid

C6H12F3N3O4S — CID 89123541

IUPAC(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESN[C@@H](CCNS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H12F3N3O4S/c7-6(8,9)3-12-17(15,16)11-2-1-4(10)5(13)14/h4,11-12H,1-3,10H2,(H,13,14)/t4-/m0/s1
InChIKeyDNRLMEGLFMYPDO-BYPYZUCNSA-N
MW279.24 g/mol
LogP-1.23
Rot. Bonds7

About (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid

(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (PubChem CID 89123541) has the molecular formula C6H12F3N3O4S and a molecular weight of 279.24 g/mol. Its IUPAC name is (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
PubChem CID89123541
Molecular FormulaC6H12F3N3O4S
Molecular Weight279.24 g/mol
Exact Mass279.05
IUPAC Name(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESN[C@@H](CCNS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H12F3N3O4S/c7-6(8,9)3-12-17(15,16)11-2-1-4(10)5(13)14/h4,11-12H,1-3,10H2,(H,13,14)/t4-/m0/s1
InChIKeyDNRLMEGLFMYPDO-BYPYZUCNSA-N
XLogP-1.23
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 87358081
2-Amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 89123542
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 89124129
2-Amino-4-[sulfamoyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 123398581
(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
(S)-2-((N-(2,2,2-trifluoroethyl)sulfamoyl)amino)propanoic acid
CID 91811068
2-(2,2,2-Trifluoroethylsulfamoylamino)propanoic acid
CID 92046568
(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 104977827
(2R)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 104977903
(2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 104977919
(2R)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 104977949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (CID 89123541) is (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is N[C@@H](CCNS(=O)(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The InChIKey is DNRLMEGLFMYPDO-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12F3N3O4S/c7-6(8,9)3-12-17(15,16)11-2-1-4(10)5(13)14/h4,11-12H,1-3,10H2,(H,13,14)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid has a molecular weight of 279.24 g/mol, XLogP of -1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is sourced from PubChem (CID 89123541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).