(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid

C16H19F6NO10S2 — CID 87606974

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H18F3NO7S.CHF3O3S/c1-13(2,3)25-12(22)19-14(4,11(20)21)9-5-7-10(8-6-9)26-27(23,24)15(16,17)18;2-1(3,4)8(5,6)7/h5-8H,1-4H3,(H,19,22)(H,20,21);(H,5,6,7)/t14-;/m1./s1
InChIKeyQKXMYLTUOVEPNV-PFEQFJNWSA-N
MW563.45 g/mol
LogP3.13
Rot. Bonds5

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid (PubChem CID 87606974) has the molecular formula C16H19F6NO10S2 and a molecular weight of 563.45 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid
PubChem CID87606974
Molecular FormulaC16H19F6NO10S2
Molecular Weight563.45 g/mol
Exact Mass563.04
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H18F3NO7S.CHF3O3S/c1-13(2,3)25-12(22)19-14(4,11(20)21)9-5-7-10(8-6-9)26-27(23,24)15(16,17)18;2-1(3,4)8(5,6)7/h5-8H,1-4H3,(H,19,22)(H,20,21);(H,5,6,7)/t14-;/m1./s1
InChIKeyQKXMYLTUOVEPNV-PFEQFJNWSA-N
XLogP3.13
TPSA173.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.45
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 127263628
2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 101487578
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
[3-[3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
CID 59211828
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 130358233
2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104653465
[4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
CID 146470425

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid (CID 87606974) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid is CC(C)(C)OC(=O)N[C@@](C)(C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid?
The InChIKey is QKXMYLTUOVEPNV-PFEQFJNWSA-N. The full InChI is InChI=1S/C15H18F3NO7S.CHF3O3S/c1-13(2,3)25-12(22)19-14(4,11(20)21)9-5-7-10(8-6-9)26-27(23,24)15(16,17)18;2-1(3,4)8(5,6)7/h5-8H,1-4H3,(H,19,22)(H,20,21);(H,5,6,7)/t14-;/m1./s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid has a molecular weight of 563.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 87606974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).