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

C20H22ClF3N2O4S — CID 174247588

IUPAC(2S)-2-amino-4-[[3-[4-(4-chlorophenyl)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(-c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H22ClF3N2O4S/c21-16-7-3-14(4-8-16)13-1-5-15(6-2-13)19(29,20(22,23)24)10-12-31(26,30)11-9-17(25)18(27)28/h1-8,17,26,29H,9-12,25H2,(H,27,28)/t17-,19?,31?/m0/s1
InChIKeyQKXLKAHECWYRET-NPJPUQBCSA-N
MW478.92 g/mol
LogP4.00
Rot. Bonds9

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

(2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247588) has the molecular formula C20H22ClF3N2O4S and a molecular weight of 478.92 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID174247588
Molecular FormulaC20H22ClF3N2O4S
Molecular Weight478.92 g/mol
Exact Mass478.09
IUPAC Name(2S)-2-amino-4-[[3-[4-(4-chlorophenyl)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(-c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H22ClF3N2O4S/c21-16-7-3-14(4-8-16)13-1-5-15(6-2-13)19(29,20(22,23)24)10-12-31(26,30)11-9-17(25)18(27)28/h1-8,17,26,29H,9-12,25H2,(H,27,28)/t17-,19?,31?/m0/s1
InChIKeyQKXLKAHECWYRET-NPJPUQBCSA-N
XLogP4.00
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.00
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-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 174247588) is (2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(4-chlorophenyl)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(-c2ccc(Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is QKXLKAHECWYRET-NPJPUQBCSA-N. The full InChI is InChI=1S/C20H22ClF3N2O4S/c21-16-7-3-14(4-8-16)13-1-5-15(6-2-13)19(29,20(22,23)24)10-12-31(26,30)11-9-17(25)18(27)28/h1-8,17,26,29H,9-12,25H2,(H,27,28)/t17-,19?,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 478.92 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).