(2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

C22H27F3N2O5S — CID 174247662

IUPAC(2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2cccc(OCC)c2)cc1)C(F)(F)F
InChIInChI=1S/C22H27F3N2O5S/c1-2-32-18-5-3-4-16(14-18)15-6-8-17(9-7-15)21(30,22(23,24)25)11-13-33(27,31)12-10-19(26)20(28)29/h3-9,14,19,27,30H,2,10-13,26H2,1H3,(H,28,29)/t19-,21?,33?/m0/s1
InChIKeySTZKSGUFADWWMK-MPDKGHFISA-N
MW488.53 g/mol
LogP3.74
Rot. Bonds11

About (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247662) has the molecular formula C22H27F3N2O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID174247662
Molecular FormulaC22H27F3N2O5S
Molecular Weight488.53 g/mol
Exact Mass488.16
IUPAC Name(2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2cccc(OCC)c2)cc1)C(F)(F)F
InChIInChI=1S/C22H27F3N2O5S/c1-2-32-18-5-3-4-16(14-18)15-6-8-17(9-7-15)21(30,22(23,24)25)11-13-33(27,31)12-10-19(26)20(28)29/h3-9,14,19,27,30H,2,10-13,26H2,1H3,(H,28,29)/t19-,21?,33?/m0/s1
InChIKeySTZKSGUFADWWMK-MPDKGHFISA-N
XLogP3.74
TPSA133.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 174247662) is (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2cccc(OCC)c2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is STZKSGUFADWWMK-MPDKGHFISA-N. The full InChI is InChI=1S/C22H27F3N2O5S/c1-2-32-18-5-3-4-16(14-18)15-6-8-17(9-7-15)21(30,22(23,24)25)11-13-33(27,31)12-10-19(26)20(28)29/h3-9,14,19,27,30H,2,10-13,26H2,1H3,(H,28,29)/t19-,21?,33?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 488.53 g/mol, XLogP of 3.74, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).