(3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

C20H22FN3O6S2 — CID 23645264

IUPAC(3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCN(C)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O6S2/c1-24(2)32(29,30)16-7-14(9-22-10-16)20(28)23-17(8-19(26)27)18(25)12-31-11-13-3-5-15(21)6-4-13/h3-7,9-10,17H,8,11-12H2,1-2H3,(H,23,28)(H,26,27)/t17-/m0/s1
InChIKeyGUBGLTVYUMWIIL-KRWDZBQOSA-N
MW483.54 g/mol
LogP1.55
Rot. Bonds11

About (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid

(3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (PubChem CID 23645264) has the molecular formula C20H22FN3O6S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
PubChem CID23645264
Molecular FormulaC20H22FN3O6S2
Molecular Weight483.54 g/mol
Exact Mass483.09
IUPAC Name(3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESCN(C)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O6S2/c1-24(2)32(29,30)16-7-14(9-22-10-16)20(28)23-17(8-19(26)27)18(25)12-31-11-13-3-5-15(21)6-4-13/h3-7,9-10,17H,8,11-12H2,1-2H3,(H,23,28)(H,26,27)/t17-/m0/s1
InChIKeyGUBGLTVYUMWIIL-KRWDZBQOSA-N
XLogP1.55
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid (CID 23645264) is (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is CN(C)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1.
What is the InChIKey of (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The InChIKey is GUBGLTVYUMWIIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FN3O6S2/c1-24(2)32(29,30)16-7-14(9-22-10-16)20(28)23-17(8-19(26)27)18(25)12-31-11-13-3-5-15(21)6-4-13/h3-7,9-10,17H,8,11-12H2,1-2H3,(H,23,28)(H,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid?
(3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid has a molecular weight of 483.54 g/mol, XLogP of 1.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(dimethylsulfamoyl)pyridine-3-carbonyl]amino]-5-[(4-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid is sourced from PubChem (CID 23645264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).