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

C21H22F3N3O5S — CID 170769984

IUPAC(2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)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(O)c(C#N)c2)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3N3O5S/c22-21(23,24)20(31,8-10-33(27,32)9-7-17(26)19(29)30)16-4-1-13(2-5-16)14-3-6-18(28)15(11-14)12-25/h1-6,11,17,27-28,31H,7-10,26H2,(H,29,30)/t17-,20?,33?/m0/s1
InChIKeyRIDYCVVFDDZRHV-QWJFOUNRSA-N
MW485.48 g/mol
LogP2.92
Rot. Bonds9

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

(2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 170769984) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID170769984
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Name(2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)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(O)c(C#N)c2)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3N3O5S/c22-21(23,24)20(31,8-10-33(27,32)9-7-17(26)19(29)30)16-4-1-13(2-5-16)14-3-6-18(28)15(11-14)12-25/h1-6,11,17,27-28,31H,7-10,26H2,(H,29,30)/t17-,20?,33?/m0/s1
InChIKeyRIDYCVVFDDZRHV-QWJFOUNRSA-N
XLogP2.92
TPSA168.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 170769984) is (2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)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(O)c(C#N)c2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is RIDYCVVFDDZRHV-QWJFOUNRSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c22-21(23,24)20(31,8-10-33(27,32)9-7-17(26)19(29)30)16-4-1-13(2-5-16)14-3-6-18(28)15(11-14)12-25/h1-6,11,17,27-28,31H,7-10,26H2,(H,29,30)/t17-,20?,33?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 485.48 g/mol, XLogP of 2.92, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[4-(3-cyano-4-hydroxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).