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

C20H21Cl2F3N2O5S — CID 174247354

IUPAC(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)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(Oc2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H21Cl2F3N2O5S/c21-13-3-6-17(15(22)11-13)32-14-4-1-12(2-5-14)19(30,20(23,24)25)8-10-33(27,31)9-7-16(26)18(28)29/h1-6,11,16,27,30H,7-10,26H2,(H,28,29)/t16-,19?,33?/m0/s1
InChIKeyAARMNNFODOZTLB-JUAUIKFXSA-N
MW529.36 g/mol
LogP4.77
Rot. Bonds10

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

(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247354) has the molecular formula C20H21Cl2F3N2O5S and a molecular weight of 529.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID174247354
Molecular FormulaC20H21Cl2F3N2O5S
Molecular Weight529.36 g/mol
Exact Mass528.05
IUPAC Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)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(Oc2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H21Cl2F3N2O5S/c21-13-3-6-17(15(22)11-13)32-14-4-1-12(2-5-14)19(30,20(23,24)25)8-10-33(27,31)9-7-16(26)18(28)29/h1-6,11,16,27,30H,7-10,26H2,(H,28,29)/t16-,19?,33?/m0/s1
InChIKeyAARMNNFODOZTLB-JUAUIKFXSA-N
XLogP4.77
TPSA133.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.36
LogP ≤ 54.77
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-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 174247354) is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)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(Oc2ccc(Cl)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is AARMNNFODOZTLB-JUAUIKFXSA-N. The full InChI is InChI=1S/C20H21Cl2F3N2O5S/c21-13-3-6-17(15(22)11-13)32-14-4-1-12(2-5-14)19(30,20(23,24)25)8-10-33(27,31)9-7-16(26)18(28)29/h1-6,11,16,27,30H,7-10,26H2,(H,28,29)/t16-,19?,33?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 529.36 g/mol, XLogP of 4.77, 10 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-(2,4-dichlorophenoxy)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).