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

C21H23Cl2F3N2O4S — CID 174247645

IUPAC(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-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)cc2Cl)c(C)c1)C(F)(F)F
InChIInChI=1S/C21H23Cl2F3N2O4S/c1-12-10-13(2-4-15(12)16-5-3-14(22)11-17(16)23)20(31,21(24,25)26)7-9-33(28,32)8-6-18(27)19(29)30/h2-5,10-11,18,28,31H,6-9,27H2,1H3,(H,29,30)/t18-,20?,33?/m0/s1
InChIKeyKAFQLXFUGHJSHE-JQUZDFOJSA-N
MW527.39 g/mol
LogP4.96
Rot. Bonds9

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

(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247645) has the molecular formula C21H23Cl2F3N2O4S and a molecular weight of 527.39 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID174247645
Molecular FormulaC21H23Cl2F3N2O4S
Molecular Weight527.39 g/mol
Exact Mass526.07
IUPAC Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-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)cc2Cl)c(C)c1)C(F)(F)F
InChIInChI=1S/C21H23Cl2F3N2O4S/c1-12-10-13(2-4-15(12)16-5-3-14(22)11-17(16)23)20(31,21(24,25)26)7-9-33(28,32)8-6-18(27)19(29)30/h2-5,10-11,18,28,31H,6-9,27H2,1H3,(H,29,30)/t18-,20?,33?/m0/s1
InChIKeyKAFQLXFUGHJSHE-JQUZDFOJSA-N
XLogP4.96
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 54.96
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-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 174247645) is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-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)cc2Cl)c(C)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is KAFQLXFUGHJSHE-JQUZDFOJSA-N. The full InChI is InChI=1S/C21H23Cl2F3N2O4S/c1-12-10-13(2-4-15(12)16-5-3-14(22)11-17(16)23)20(31,21(24,25)26)7-9-33(28,32)8-6-18(27)19(29)30/h2-5,10-11,18,28,31H,6-9,27H2,1H3,(H,29,30)/t18-,20?,33?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 527.39 g/mol, XLogP of 4.96, 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-(2,4-dichlorophenyl)-3-methylphenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).