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

C9H17F3N2O4S — CID 168879925

IUPAC(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-8(17,9(10,11)12)3-5-19(14,18)4-2-6(13)7(15)16/h6,14,17H,2-5,13H2,1H3,(H,15,16)/t6-,8?,19?/m0/s1
InChIKeySQLALGOQTMEDGJ-LMCWSHSASA-N
MW306.31 g/mol
LogP0.54
Rot. Bonds7

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

(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid (PubChem CID 168879925) has the molecular formula C9H17F3N2O4S and a molecular weight of 306.31 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid
PubChem CID168879925
Molecular FormulaC9H17F3N2O4S
Molecular Weight306.31 g/mol
Exact Mass306.09
IUPAC Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C9H17F3N2O4S/c1-8(17,9(10,11)12)3-5-19(14,18)4-2-6(13)7(15)16/h6,14,17H,2-5,13H2,1H3,(H,15,16)/t6-,8?,19?/m0/s1
InChIKeySQLALGOQTMEDGJ-LMCWSHSASA-N
XLogP0.54
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid (CID 168879925) is (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid?
The InChIKey is SQLALGOQTMEDGJ-LMCWSHSASA-N. The full InChI is InChI=1S/C9H17F3N2O4S/c1-8(17,9(10,11)12)3-5-19(14,18)4-2-6(13)7(15)16/h6,14,17H,2-5,13H2,1H3,(H,15,16)/t6-,8?,19?/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid has a molecular weight of 306.31 g/mol, XLogP of 0.54, 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-methylbutyl)sulfonimidoyl]butanoic acid is sourced from PubChem (CID 168879925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).