ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate

C17H22F3NO4S — CID 139895926

IUPACethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO4S/c1-6-24-14(22)10(2)26-13-9-11(17(18,19)20)7-8-12(13)21-15(23)25-16(3,4)5/h7-10H,6H2,1-5H3,(H,21,23)
InChIKeyVRNVDAQUKYSTHU-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.10
Rot. Bonds5

About ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 139895926) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID139895926
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO4S/c1-6-24-14(22)10(2)26-13-9-11(17(18,19)20)7-8-12(13)21-15(23)25-16(3,4)5/h7-10H,6H2,1-5H3,(H,21,23)
InChIKeyVRNVDAQUKYSTHU-UHFFFAOYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 139895926) is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is VRNVDAQUKYSTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-6-24-14(22)10(2)26-13-9-11(17(18,19)20)7-8-12(13)21-15(23)25-16(3,4)5/h7-10H,6H2,1-5H3,(H,21,23).
What are the key properties of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate?
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 393.43 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 139895926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).