(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

C20H21Cl2F3N2O3S — CID 170770136

IUPAC(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H21Cl2F3N2O3S/c21-15-9-14(10-16(22)11-15)12-1-3-13(4-2-12)17(20(23,24)25)5-7-31(27,30)8-6-18(26)19(28)29/h1-4,9-11,17-18,27H,5-8,26H2,(H,28,29)/t17?,18-,31?/m0/s1
InChIKeyVPJAFNLIFNXLBJ-KDIPCVPGSA-N
MW497.37 g/mol
LogP5.55
Rot. Bonds9

About (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (PubChem CID 170770136) has the molecular formula C20H21Cl2F3N2O3S and a molecular weight of 497.37 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
PubChem CID170770136
Molecular FormulaC20H21Cl2F3N2O3S
Molecular Weight497.37 g/mol
Exact Mass496.06
IUPAC Name(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H21Cl2F3N2O3S/c21-15-9-14(10-16(22)11-15)12-1-3-13(4-2-12)17(20(23,24)25)5-7-31(27,30)8-6-18(26)19(28)29/h1-4,9-11,17-18,27H,5-8,26H2,(H,28,29)/t17?,18-,31?/m0/s1
InChIKeyVPJAFNLIFNXLBJ-KDIPCVPGSA-N
XLogP5.55
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.37
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (CID 170770136) is (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The InChIKey is VPJAFNLIFNXLBJ-KDIPCVPGSA-N. The full InChI is InChI=1S/C20H21Cl2F3N2O3S/c21-15-9-14(10-16(22)11-15)12-1-3-13(4-2-12)17(20(23,24)25)5-7-31(27,30)8-6-18(26)19(28)29/h1-4,9-11,17-18,27H,5-8,26H2,(H,28,29)/t17?,18-,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid has a molecular weight of 497.37 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).