4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid

C24H35FN2O5S2 — CID 59162048

IUPAC4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1cccs1)S(=O)(=O)c1cc(F)cc(CCCC(=O)O)c1
InChIInChI=1S/C24H35FN2O5S2/c1-24(2,11-5-8-21-9-6-12-33-21)26-16-20(28)17-27(3)34(31,32)22-14-18(13-19(25)15-22)7-4-10-23(29)30/h6,9,12-15,20,26,28H,4-5,7-8,10-11,16-17H2,1-3H3,(H,29,30)/t20-/m1/s1
InChIKeyHLEMZUQGDOXOCL-HXUWFJFHSA-N
MW514.69 g/mol
LogP3.67
Rot. Bonds15

About 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid

4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid (PubChem CID 59162048) has the molecular formula C24H35FN2O5S2 and a molecular weight of 514.69 g/mol. Its IUPAC name is 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid
PubChem CID59162048
Molecular FormulaC24H35FN2O5S2
Molecular Weight514.69 g/mol
Exact Mass514.20
IUPAC Name4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1cccs1)S(=O)(=O)c1cc(F)cc(CCCC(=O)O)c1
InChIInChI=1S/C24H35FN2O5S2/c1-24(2,11-5-8-21-9-6-12-33-21)26-16-20(28)17-27(3)34(31,32)22-14-18(13-19(25)15-22)7-4-10-23(29)30/h6,9,12-15,20,26,28H,4-5,7-8,10-11,16-17H2,1-3H3,(H,29,30)/t20-/m1/s1
InChIKeyHLEMZUQGDOXOCL-HXUWFJFHSA-N
XLogP3.67
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid?
The IUPAC name of 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid (CID 59162048) is 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid?
The canonical SMILES for 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1cccs1)S(=O)(=O)c1cc(F)cc(CCCC(=O)O)c1.
What is the InChIKey of 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid?
The InChIKey is HLEMZUQGDOXOCL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H35FN2O5S2/c1-24(2,11-5-8-21-9-6-12-33-21)26-16-20(28)17-27(3)34(31,32)22-14-18(13-19(25)15-22)7-4-10-23(29)30/h6,9,12-15,20,26,28H,4-5,7-8,10-11,16-17H2,1-3H3,(H,29,30)/t20-/m1/s1.
What are the key properties of 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid?
4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid has a molecular weight of 514.69 g/mol, XLogP of 3.67, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]butanoic acid is sourced from PubChem (CID 59162048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).