2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid

C11H15F3N2O7S2 — CID 175688956

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid
SMILESCC(C)(C)OC(=O)Nc1nc(CC(=O)O)cs1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14N2O4S.CHF3O3S/c1-10(2,3)16-9(15)12-8-11-6(5-17-8)4-7(13)14;2-1(3,4)8(5,6)7/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15);(H,5,6,7)
InChIKeyZPSBZGMPIFXINA-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.51
Rot. Bonds3

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid (PubChem CID 175688956) has the molecular formula C11H15F3N2O7S2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid
PubChem CID175688956
Molecular FormulaC11H15F3N2O7S2
Molecular Weight408.38 g/mol
Exact Mass408.03
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid
SMILESCC(C)(C)OC(=O)Nc1nc(CC(=O)O)cs1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H14N2O4S.CHF3O3S/c1-10(2,3)16-9(15)12-8-11-6(5-17-8)4-7(13)14;2-1(3,4)8(5,6)7/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15);(H,5,6,7)
InChIKeyZPSBZGMPIFXINA-UHFFFAOYSA-N
XLogP2.51
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid (CID 175688956) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid is CC(C)(C)OC(=O)Nc1nc(CC(=O)O)cs1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid?
The InChIKey is ZPSBZGMPIFXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S.CHF3O3S/c1-10(2,3)16-9(15)12-8-11-6(5-17-8)4-7(13)14;2-1(3,4)8(5,6)7/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15);(H,5,6,7).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid has a molecular weight of 408.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175688956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).