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

C19H32N4O6S2 — CID 155010791

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

[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (2S)-2-ethylsulfanylcarbonyloxypropanoate (PubChem CID 155010791) has the molecular formula C19H32N4O6S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (2S)-2-ethylsulfanylcarbonyloxypropanoate.

Molecular Properties

• Compound Name: [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (2S)-2-ethylsulfanylcarbonyloxypropanoate
• PubChem CID: 155010791
• Molecular Formula: C19H32N4O6S2
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.18
• IUPAC Name: [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (2S)-2-ethylsulfanylcarbonyloxypropanoate
• SMILES: CCSC(=O)O[C@@H](C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1
• InChI: InChI=1S/C19H32N4O6S2/c1-6-30-18(25)28-13(2)17(24)29-14(11-20-19(3,4)5)12-27-16-15(21-31-22-16)23-7-9-26-10-8-23/h13-14,20H,6-12H2,1-5H3/t13-,14-/m0/s1
• InChIKey: DAJZMKGEUINENS-KBPBESRZSA-N
• XLogP: 2.33
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (2S)-2-ethylsulfanylcarbonyloxypropanoate (CID 155010791) is [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (2S)-2-ethylsulfanylcarbonyloxypropanoate.

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

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

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

The InChIKey is DAJZMKGEUINENS-KBPBESRZSA-N. The full InChI is InChI=1S/C19H32N4O6S2/c1-6-30-18(25)28-13(2)17(24)29-14(11-20-19(3,4)5)12-27-16-15(21-31-22-16)23-7-9-26-10-8-23/h13-14,20H,6-12H2,1-5H3/t13-,14-/m0/s1.

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

[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (2S)-2-ethylsulfanylcarbonyloxypropanoate has a molecular weight of 476.62 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (2S)-2-ethylsulfanylcarbonyloxypropanoate is sourced from PubChem (CID 155010791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).