methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate

C15H16F13NO4S — CID 164682416

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate (PubChem CID 164682416) has the molecular formula C15H16F13NO4S and a molecular weight of 553.34 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate
• PubChem CID: 164682416
• Molecular Formula: C15H16F13NO4S
• Molecular Weight: 553.34 g/mol
• Exact Mass: 553.06
• IUPAC Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate
• SMILES: COC(=O)C(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H16F13NO4S/c1-9(2,3)33-8(31)29-6(7(30)32-4)5-34-15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h6H,5H2,1-4H3,(H,29,31)
• InChIKey: CRTKXAAAQNFHOG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.34
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate?

The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate (CID 164682416) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate.

What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate?

The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate is COC(=O)C(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate?

The InChIKey is CRTKXAAAQNFHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F13NO4S/c1-9(2,3)33-8(31)29-6(7(30)32-4)5-34-15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h6H,5H2,1-4H3,(H,29,31).

What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate?

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate has a molecular weight of 553.34 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate is sourced from PubChem (CID 164682416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).