(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid

C11H16F3N3O4S2 — CID 174247357

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1nccs1)C(F)(F)F
InChIInChI=1S/C11H16F3N3O4S2/c12-11(13,14)10(20,9-17-3-4-22-9)2-6-23(16,21)5-1-7(15)8(18)19/h3-4,7,16,20H,1-2,5-6,15H2,(H,18,19)/t7-,10?,23?/m0/s1
InChIKeyXVJDZICAEHJPLZ-YTYXMNJFSA-N
MW375.39 g/mol
LogP1.13
Rot. Bonds8

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid (PubChem CID 174247357) has the molecular formula C11H16F3N3O4S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid
PubChem CID174247357
Molecular FormulaC11H16F3N3O4S2
Molecular Weight375.39 g/mol
Exact Mass375.05
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1nccs1)C(F)(F)F
InChIInChI=1S/C11H16F3N3O4S2/c12-11(13,14)10(20,9-17-3-4-22-9)2-6-23(16,21)5-1-7(15)8(18)19/h3-4,7,16,20H,1-2,5-6,15H2,(H,18,19)/t7-,10?,23?/m0/s1
InChIKeyXVJDZICAEHJPLZ-YTYXMNJFSA-N
XLogP1.13
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid (CID 174247357) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1nccs1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid?
The InChIKey is XVJDZICAEHJPLZ-YTYXMNJFSA-N. The full InChI is InChI=1S/C11H16F3N3O4S2/c12-11(13,14)10(20,9-17-3-4-22-9)2-6-23(16,21)5-1-7(15)8(18)19/h3-4,7,16,20H,1-2,5-6,15H2,(H,18,19)/t7-,10?,23?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid has a molecular weight of 375.39 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).