(2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid

C9H19FN2O3S — CID 170769722

IUPAC(2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(C)F
InChIInChI=1S/C9H19FN2O3S/c1-9(2,10)4-6-16(12,15)5-3-7(11)8(13)14/h7,12H,3-6,11H2,1-2H3,(H,13,14)/t7-,16?/m0/s1
InChIKeyHTULYHYQEQPRDR-RWNHWRGESA-N
MW254.33 g/mol
LogP0.97
Rot. Bonds7

About (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid (PubChem CID 170769722) has the molecular formula C9H19FN2O3S and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid
PubChem CID170769722
Molecular FormulaC9H19FN2O3S
Molecular Weight254.33 g/mol
Exact Mass254.11
IUPAC Name(2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(C)F
InChIInChI=1S/C9H19FN2O3S/c1-9(2,10)4-6-16(12,15)5-3-7(11)8(13)14/h7,12H,3-6,11H2,1-2H3,(H,13,14)/t7-,16?/m0/s1
InChIKeyHTULYHYQEQPRDR-RWNHWRGESA-N
XLogP0.97
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid (CID 170769722) is (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(C)F.
What is the InChIKey of (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid?
The InChIKey is HTULYHYQEQPRDR-RWNHWRGESA-N. The full InChI is InChI=1S/C9H19FN2O3S/c1-9(2,10)4-6-16(12,15)5-3-7(11)8(13)14/h7,12H,3-6,11H2,1-2H3,(H,13,14)/t7-,16?/m0/s1.
What are the key properties of (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).