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

C6H10F3N3O5S — CID 104977919

IUPAC(2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3N3O5S/c7-6(8,9)2-11-18(16,17)12-3(5(14)15)1-4(10)13/h3,11-12H,1-2H2,(H2,10,13)(H,14,15)/t3-/m0/s1
InChIKeyPDGRMFNJFHEXDU-VKHMYHEASA-N
MW293.22 g/mol
LogP-1.70
Rot. Bonds7

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

(2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (PubChem CID 104977919) has the molecular formula C6H10F3N3O5S and a molecular weight of 293.22 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
PubChem CID104977919
Molecular FormulaC6H10F3N3O5S
Molecular Weight293.22 g/mol
Exact Mass293.03
IUPAC Name(2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESNC(=O)C[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3N3O5S/c7-6(8,9)2-11-18(16,17)12-3(5(14)15)1-4(10)13/h3,11-12H,1-2H2,(H2,10,13)(H,14,15)/t3-/m0/s1
InChIKeyPDGRMFNJFHEXDU-VKHMYHEASA-N
XLogP-1.70
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

L-Asparagine, monohydrate
CID 170358
D-Asparagine hydrate
CID 16211197
DL-Asparagine monohydrate
CID 522362
2,4-Diamino-3-fluoro-4-oxobutanoic acid
CID 328461
(2R)-2,4-diamino-3-fluoro-4-oxobutanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 18635630
2,4-Diamino-3,3-difluoro-4-oxobutanoic acid
CID 322853
beta-Fluoroasparagine
CID 126354
Glycine l-asparagine
CID 22843328
L-Asparagine-15N2 (monohydrate)
CID 16213310
3-Fluoro-L-asparagine
CID 18635631
3,3-Difluoro-L-asparagine
CID 54485182
(3S)-3,4-diamino-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87489166

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (CID 104977919) is (2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is NC(=O)C[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The InChIKey is PDGRMFNJFHEXDU-VKHMYHEASA-N. The full InChI is InChI=1S/C6H10F3N3O5S/c7-6(8,9)2-11-18(16,17)12-3(5(14)15)1-4(10)13/h3,11-12H,1-2H2,(H2,10,13)(H,14,15)/t3-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid has a molecular weight of 293.22 g/mol, XLogP of -1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is sourced from PubChem (CID 104977919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).