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

C15H16F13NO4S — CID 132515380

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate
SMILESCOC(=O)[C@H](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
InChIInChI=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)/t6-/m0/s1
InChIKeyCRTKXAAAQNFHOG-LURJTMIESA-N
MW553.34 g/mol
LogP5.48
Rot. Bonds9

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

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate (PubChem CID 132515380) has the molecular formula C15H16F13NO4S and a molecular weight of 553.34 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate
PubChem CID132515380
Molecular FormulaC15H16F13NO4S
Molecular Weight553.34 g/mol
Exact Mass553.06
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate
SMILESCOC(=O)[C@H](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
InChIInChI=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)/t6-/m0/s1
InChIKeyCRTKXAAAQNFHOG-LURJTMIESA-N
XLogP5.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.34
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate (CID 132515380) is methyl (2R)-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 (2R)-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 (2R)-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@H](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 (2R)-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-LURJTMIESA-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)/t6-/m0/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)propanoate?
methyl (2R)-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 (2R)-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 132515380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).