[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate

C17H19F3N2O5S2 — CID 56954466

IUPAC[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncc(OS(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C17H19F3N2O5S2/c1-16(2,3)26-15(23)22-12(9-11-7-5-4-6-8-11)14-21-10-13(28-14)27-29(24,25)17(18,19)20/h4-8,10,12H,9H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyMNLWPUFLEKLETN-LBPRGKRZSA-N
MW452.48 g/mol
LogP4.18
Rot. Bonds6

About [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate

[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate (PubChem CID 56954466) has the molecular formula C17H19F3N2O5S2 and a molecular weight of 452.48 g/mol. Its IUPAC name is [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate
PubChem CID56954466
Molecular FormulaC17H19F3N2O5S2
Molecular Weight452.48 g/mol
Exact Mass452.07
IUPAC Name[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncc(OS(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C17H19F3N2O5S2/c1-16(2,3)26-15(23)22-12(9-11-7-5-4-6-8-11)14-21-10-13(28-14)27-29(24,25)17(18,19)20/h4-8,10,12H,9H2,1-3H3,(H,22,23)/t12-/m0/s1
InChIKeyMNLWPUFLEKLETN-LBPRGKRZSA-N
XLogP4.18
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[(2S)-1-methylsulfonyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57214273
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
CID 121290621
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate
CID 122650663
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
tert-butyl N-[(2S)-1-hydroxy-3-phenyl-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 14523258
tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
CID 71580563

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate (CID 56954466) is [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncc(OS(=O)(=O)C(F)(F)F)s1.
What is the InChIKey of [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate?
The InChIKey is MNLWPUFLEKLETN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F3N2O5S2/c1-16(2,3)26-15(23)22-12(9-11-7-5-4-6-8-11)14-21-10-13(28-14)27-29(24,25)17(18,19)20/h4-8,10,12H,9H2,1-3H3,(H,22,23)/t12-/m0/s1.
What are the key properties of [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate?
[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate has a molecular weight of 452.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 56954466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).