methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate

C18H24F3NO4S — CID 22620694

IUPACmethyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)(C)SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24F3NO4S/c1-16(2,3)26-15(24)22-13-8-7-12(18(19,20)21)9-11(13)10-27-17(4,5)14(23)25-6/h7-9H,10H2,1-6H3,(H,22,24)
InChIKeyDZRQHUHWQDWGGK-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.24
Rot. Bonds5

About methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate

methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate (PubChem CID 22620694) has the molecular formula C18H24F3NO4S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
PubChem CID22620694
Molecular FormulaC18H24F3NO4S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Namemethyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)(C)SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24F3NO4S/c1-16(2,3)26-15(24)22-13-8-7-12(18(19,20)21)9-11(13)10-27-17(4,5)14(23)25-6/h7-9H,10H2,1-6H3,(H,22,24)
InChIKeyDZRQHUHWQDWGGK-UHFFFAOYSA-N
XLogP5.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate (CID 22620694) is methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate is COC(=O)C(C)(C)SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
The InChIKey is DZRQHUHWQDWGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4S/c1-16(2,3)26-15(24)22-13-8-7-12(18(19,20)21)9-11(13)10-27-17(4,5)14(23)25-6/h7-9H,10H2,1-6H3,(H,22,24).
What are the key properties of methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate?
methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate has a molecular weight of 407.45 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 22620694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).