2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid

C15H18F3NO4S — CID 22620723

IUPAC2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1CSCC(=O)O
InChIInChI=1S/C15H18F3NO4S/c1-14(2,3)23-13(22)19-11-5-4-10(15(16,17)18)6-9(11)7-24-8-12(20)21/h4-6H,7-8H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySFSAYUKILLBKOA-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.37
Rot. Bonds5

About 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid (PubChem CID 22620723) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid
PubChem CID22620723
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1CSCC(=O)O
InChIInChI=1S/C15H18F3NO4S/c1-14(2,3)23-13(22)19-11-5-4-10(15(16,17)18)6-9(11)7-24-8-12(20)21/h4-6H,7-8H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySFSAYUKILLBKOA-UHFFFAOYSA-N
XLogP4.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid (CID 22620723) is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1CSCC(=O)O.
What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid?
The InChIKey is SFSAYUKILLBKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-14(2,3)23-13(22)19-11-5-4-10(15(16,17)18)6-9(11)7-24-8-12(20)21/h4-6H,7-8H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid?
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid has a molecular weight of 365.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 22620723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).