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

C9H14F6N2O4S — CID 168879912

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6N2O4S/c10-8(11,12)7(20,9(13,14)15)2-4-22(17,21)3-1-5(16)6(18)19/h5,17,20H,1-4,16H2,(H,18,19)/t5-,22?/m0/s1
InChIKeyIUUBSWIIHDXMTF-DMLWNNNNSA-N
MW360.28 g/mol
LogP1.08
Rot. Bonds7

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

(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid (PubChem CID 168879912) has the molecular formula C9H14F6N2O4S and a molecular weight of 360.28 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
PubChem CID168879912
Molecular FormulaC9H14F6N2O4S
Molecular Weight360.28 g/mol
Exact Mass360.06
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H14F6N2O4S/c10-8(11,12)7(20,9(13,14)15)2-4-22(17,21)3-1-5(16)6(18)19/h5,17,20H,1-4,16H2,(H,18,19)/t5-,22?/m0/s1
InChIKeyIUUBSWIIHDXMTF-DMLWNNNNSA-N
XLogP1.08
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-(3,3,4,4,4-pentafluorobutylsulfonimidoyl)butanoic acid
CID 168879929
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 170769810
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid
CID 174247584
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 170770110
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfonimidoyl]butanoic acid
CID 174247357
(2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid
CID 170770456
(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 174245948
(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 177219516
(2S)-2-amino-4-(3,3-dimethylbutylsulfonimidoyl)butanamide
CID 170769789
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247278
(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 170770607
(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 170770136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid (CID 168879912) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid?
The InChIKey is IUUBSWIIHDXMTF-DMLWNNNNSA-N. The full InChI is InChI=1S/C9H14F6N2O4S/c10-8(11,12)7(20,9(13,14)15)2-4-22(17,21)3-1-5(16)6(18)19/h5,17,20H,1-4,16H2,(H,18,19)/t5-,22?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid has a molecular weight of 360.28 g/mol, XLogP of 1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 168879912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).