(2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid

C18H18Cl2F3N3O5S — CID 170770376

IUPAC(2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid
SMILESN[C@@H](CCS(=O)(=O)NCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H18Cl2F3N3O5S/c19-11-2-3-12(13(20)7-11)10-1-4-15(25-8-10)17(29,18(21,22)23)9-26-32(30,31)6-5-14(24)16(27)28/h1-4,7-8,14,26,29H,5-6,9,24H2,(H,27,28)/t14-,17?/m0/s1
InChIKeyCGOKEBUNJIWGMT-MBIQTGHCSA-N
MW516.33 g/mol
LogP2.53
Rot. Bonds9

About (2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid

(2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid (PubChem CID 170770376) has the molecular formula C18H18Cl2F3N3O5S and a molecular weight of 516.33 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid
PubChem CID170770376
Molecular FormulaC18H18Cl2F3N3O5S
Molecular Weight516.33 g/mol
Exact Mass515.03
IUPAC Name(2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid
SMILESN[C@@H](CCS(=O)(=O)NCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H18Cl2F3N3O5S/c19-11-2-3-12(13(20)7-11)10-1-4-15(25-8-10)17(29,18(21,22)23)9-26-32(30,31)6-5-14(24)16(27)28/h1-4,7-8,14,26,29H,5-6,9,24H2,(H,27,28)/t14-,17?/m0/s1
InChIKeyCGOKEBUNJIWGMT-MBIQTGHCSA-N
XLogP2.53
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.33
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-4-[[3-(5-cyclopropyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 170769856
(2S)-2-amino-4-[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylbutanoic acid
CID 170770530
(2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247282
(2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)pyrazin-2-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 174247437
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(5-phenyl-2-pyridinyl)butyl]sulfonimidoyl]butanoic acid
CID 174247728
(2S)-2-amino-4-[[3-(5-cyclopentyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 174247734
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-(2-methylphenyl)-2-pyridinyl]butyl]sulfonimidoyl]butanoic acid
CID 174247743
(2S)-2-amino-4-[[3-[5-(2,4-difluorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 174247806
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 174247807
(2S)-2-amino-4-[[3-(5-cyclohexyl-2-pyridinyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 174248823
(2S)-2-amino-4-[[3-[5-(2,4-dichlorophenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 178348162
(2S)-2-amino-4-[[3-[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 178348165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid (CID 170770376) is (2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid is N[C@@H](CCS(=O)(=O)NCC(O)(c1ccc(-c2ccc(Cl)cc2Cl)cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid?
The InChIKey is CGOKEBUNJIWGMT-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H18Cl2F3N3O5S/c19-11-2-3-12(13(20)7-11)10-1-4-15(25-8-10)17(29,18(21,22)23)9-26-32(30,31)6-5-14(24)16(27)28/h1-4,7-8,14,26,29H,5-6,9,24H2,(H,27,28)/t14-,17?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid?
(2S)-2-amino-4-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid has a molecular weight of 516.33 g/mol, XLogP of 2.53, 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-[[2-[5-(2,4-dichlorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]butanoic acid is sourced from PubChem (CID 170770376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).