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

C15H17F3NO4S- — CID 22735326

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCC(Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C15H18F3NO4S/c1-8(12(20)21)24-11-7-9(15(16,17)18)5-6-10(11)19-13(22)23-14(2,3)4/h5-8H,1-4H3,(H,19,22)(H,20,21)/p-1
InChIKeyXDCWFQFTAKXFRL-UHFFFAOYSA-M
MW364.37 g/mol
LogP3.28
Rot. Bonds4

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

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 22735326) has the molecular formula C15H17F3NO4S- and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID22735326
Molecular FormulaC15H17F3NO4S-
Molecular Weight364.37 g/mol
Exact Mass364.08
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCC(Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C15H18F3NO4S/c1-8(12(20)21)24-11-7-9(15(16,17)18)5-6-10(11)19-13(22)23-14(2,3)4/h5-8H,1-4H3,(H,19,22)(H,20,21)/p-1
InChIKeyXDCWFQFTAKXFRL-UHFFFAOYSA-M
XLogP3.28
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 22735326) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate is CC(Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)[O-].
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is XDCWFQFTAKXFRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18F3NO4S/c1-8(12(20)21)24-11-7-9(15(16,17)18)5-6-10(11)19-13(22)23-14(2,3)4/h5-8H,1-4H3,(H,19,22)(H,20,21)/p-1.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 364.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 22735326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).