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

C14H16F11NO4S — CID 132515379

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

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate (PubChem CID 132515379) has the molecular formula C14H16F11NO4S and a molecular weight of 503.33 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate
• PubChem CID: 132515379
• Molecular Formula: C14H16F11NO4S
• Molecular Weight: 503.33 g/mol
• Exact Mass: 503.06
• IUPAC Name: methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate
• SMILES: COC(=O)[C@H](CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16F11NO4S/c1-9(2,3)30-8(28)26-6(7(27)29-4)5-31-14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h6H,5H2,1-4H3,(H,26,28)/t6-/m0/s1
• InChIKey: QOLWIKWRKMJWIE-LURJTMIESA-N
• XLogP: 4.85
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.33
LogP ≤ 5	4.85
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 (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate?

The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate (CID 132515379) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate.

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

The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate is COC(=O)[C@H](CSC(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 (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate?

The InChIKey is QOLWIKWRKMJWIE-LURJTMIESA-N. The full InChI is InChI=1S/C14H16F11NO4S/c1-9(2,3)30-8(28)26-6(7(27)29-4)5-31-14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h6H,5H2,1-4H3,(H,26,28)/t6-/m0/s1.

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

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate has a molecular weight of 503.33 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate is sourced from PubChem (CID 132515379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).