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

C21H30N4O4S — CID 118634051

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

[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-prop-2-ynylpent-4-ynoate (PubChem CID 118634051) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 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] 2-prop-2-ynylpent-4-ynoate.

Molecular Properties

• Compound Name: [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-prop-2-ynylpent-4-ynoate
• PubChem CID: 118634051
• Molecular Formula: C21H30N4O4S
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.20
• IUPAC Name: [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-prop-2-ynylpent-4-ynoate
• SMILES: C#CCC(CC#C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1
• InChI: InChI=1S/C21H30N4O4S/c1-6-8-16(9-7-2)20(26)29-17(14-22-21(3,4)5)15-28-19-18(23-30-24-19)25-10-12-27-13-11-25/h1-2,16-17,22H,8-15H2,3-5H3/t17-/m0/s1
• InChIKey: ZAAWQHLLQZIZHR-KRWDZBQOSA-N
• XLogP: 1.72
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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] 2-prop-2-ynylpent-4-ynoate?

The IUPAC name of [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-prop-2-ynylpent-4-ynoate (CID 118634051) is [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-prop-2-ynylpent-4-ynoate.

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] 2-prop-2-ynylpent-4-ynoate?

The canonical SMILES for [(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-prop-2-ynylpent-4-ynoate is C#CCC(CC#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] 2-prop-2-ynylpent-4-ynoate?

The InChIKey is ZAAWQHLLQZIZHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-6-8-16(9-7-2)20(26)29-17(14-22-21(3,4)5)15-28-19-18(23-30-24-19)25-10-12-27-13-11-25/h1-2,16-17,22H,8-15H2,3-5H3/t17-/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] 2-prop-2-ynylpent-4-ynoate?

[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-prop-2-ynylpent-4-ynoate has a molecular weight of 434.56 g/mol, XLogP of 1.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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] 2-prop-2-ynylpent-4-ynoate is sourced from PubChem (CID 118634051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).