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

C22H24F3N3O4S — CID 170769780

IUPAC(2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)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(C)cc2)c(C#N)c1)C(F)(F)F
InChIInChI=1S/C22H24F3N3O4S/c1-14-2-4-15(5-3-14)18-7-6-17(12-16(18)13-26)21(31,22(23,24)25)9-11-33(28,32)10-8-19(27)20(29)30/h2-7,12,19,28,31H,8-11,27H2,1H3,(H,29,30)/t19-,21?,33?/m0/s1
InChIKeyLULQTLUJNKSONE-MPDKGHFISA-N
MW483.51 g/mol
LogP3.52
Rot. Bonds9

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

(2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 170769780) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID170769780
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name(2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)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(C)cc2)c(C#N)c1)C(F)(F)F
InChIInChI=1S/C22H24F3N3O4S/c1-14-2-4-15(5-3-14)18-7-6-17(12-16(18)13-26)21(31,22(23,24)25)9-11-33(28,32)10-8-19(27)20(29)30/h2-7,12,19,28,31H,8-11,27H2,1H3,(H,29,30)/t19-,21?,33?/m0/s1
InChIKeyLULQTLUJNKSONE-MPDKGHFISA-N
XLogP3.52
TPSA148.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.52
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-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 170769780) is (2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)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(C)cc2)c(C#N)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is LULQTLUJNKSONE-MPDKGHFISA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c1-14-2-4-15(5-3-14)18-7-6-17(12-16(18)13-26)21(31,22(23,24)25)9-11-33(28,32)10-8-19(27)20(29)30/h2-7,12,19,28,31H,8-11,27H2,1H3,(H,29,30)/t19-,21?,33?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 483.51 g/mol, XLogP of 3.52, 9 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-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).