tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate

C18H26F3NO2S — CID 58488273

IUPACtert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)[C@@H](CSC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H26F3NO2S/c1-6-15(22-16(23)24-17(2,3)4)14(11-25-5)12-7-9-13(10-8-12)18(19,20)21/h7-10,14-15H,6,11H2,1-5H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyLGEREBIDIZZZBU-LSDHHAIUSA-N
MW377.47 g/mol
LogP5.46
Rot. Bonds6

About tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate

tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate (PubChem CID 58488273) has the molecular formula C18H26F3NO2S and a molecular weight of 377.47 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
PubChem CID58488273
Molecular FormulaC18H26F3NO2S
Molecular Weight377.47 g/mol
Exact Mass377.16
IUPAC Nametert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)[C@@H](CSC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H26F3NO2S/c1-6-15(22-16(23)24-17(2,3)4)14(11-25-5)12-7-9-13(10-8-12)18(19,20)21/h7-10,14-15H,6,11H2,1-5H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyLGEREBIDIZZZBU-LSDHHAIUSA-N
XLogP5.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate (CID 58488273) is tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](CSC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
The InChIKey is LGEREBIDIZZZBU-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26F3NO2S/c1-6-15(22-16(23)24-17(2,3)4)14(11-25-5)12-7-9-13(10-8-12)18(19,20)21/h7-10,14-15H,6,11H2,1-5H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate has a molecular weight of 377.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate is sourced from PubChem (CID 58488273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).