2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid

C28H31F3N4O6S2 — CID 121302096

IUPAC2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2COC(C)C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H31F3N4O6S2/c1-6-21(28(29,30)31)35-43(38,39)20-12-11-18(16-9-7-8-10-17(16)20)23-19(14-40-15(2)3)32-25(42-23)24-34-33-22(41-24)13-27(4,5)26(36)37/h7-12,15,21,35H,6,13-14H2,1-5H3,(H,36,37)/t21-/m0/s1
InChIKeyZGMWSUYIZOUFIP-NRFANRHFSA-N
MW640.71 g/mol
LogP6.21
Rot. Bonds12

About 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid

2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid (PubChem CID 121302096) has the molecular formula C28H31F3N4O6S2 and a molecular weight of 640.71 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid
PubChem CID121302096
Molecular FormulaC28H31F3N4O6S2
Molecular Weight640.71 g/mol
Exact Mass640.16
IUPAC Name2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2COC(C)C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H31F3N4O6S2/c1-6-21(28(29,30)31)35-43(38,39)20-12-11-18(16-9-7-8-10-17(16)20)23-19(14-40-15(2)3)32-25(42-23)24-34-33-22(41-24)13-27(4,5)26(36)37/h7-12,15,21,35H,6,13-14H2,1-5H3,(H,36,37)/t21-/m0/s1
InChIKeyZGMWSUYIZOUFIP-NRFANRHFSA-N
XLogP6.21
TPSA144.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid (CID 121302096) is 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2COC(C)C)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid?
The InChIKey is ZGMWSUYIZOUFIP-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31F3N4O6S2/c1-6-21(28(29,30)31)35-43(38,39)20-12-11-18(16-9-7-8-10-17(16)20)23-19(14-40-15(2)3)32-25(42-23)24-34-33-22(41-24)13-27(4,5)26(36)37/h7-12,15,21,35H,6,13-14H2,1-5H3,(H,36,37)/t21-/m0/s1.
What are the key properties of 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid?
2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid has a molecular weight of 640.71 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-[4-(propan-2-yloxymethyl)-5-[4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propanoic acid is sourced from PubChem (CID 121302096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).