5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate

C20H34N4O6S — CID 166812209

About 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate

5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate (PubChem CID 166812209) has the molecular formula C20H34N4O6S and a molecular weight of 458.58 g/mol. Its IUPAC name is 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate.

Molecular Properties

• Compound Name: 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate
• PubChem CID: 166812209
• Molecular Formula: C20H34N4O6S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.22
• IUPAC Name: 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate
• SMILES: CCOC(=O)CCCC(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1
• InChI: InChI=1S/C20H34N4O6S/c1-5-28-16(25)7-6-8-17(26)30-15(13-21-20(2,3)4)14-29-19-18(22-31-23-19)24-9-11-27-12-10-24/h15,21H,5-14H2,1-4H3/t15-/m0/s1
• InChIKey: RUWDMXREZBIMLB-HNNXBMFYSA-N
• XLogP: 1.79
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate?

The IUPAC name of 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate (CID 166812209) is 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate.

What is the SMILES notation for 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate?

The canonical SMILES for 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate is CCOC(=O)CCCC(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.

What is the InChIKey of 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate?

The InChIKey is RUWDMXREZBIMLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H34N4O6S/c1-5-28-16(25)7-6-8-17(26)30-15(13-21-20(2,3)4)14-29-19-18(22-31-23-19)24-9-11-27-12-10-24/h15,21H,5-14H2,1-4H3/t15-/m0/s1.

What are the key properties of 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate?

5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate has a molecular weight of 458.58 g/mol, XLogP of 1.79, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate is sourced from PubChem (CID 166812209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).