2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid

C15H16F6N2O7S — CID 175520045

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(C(F)(F)F)cnc1OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H16F6N2O7S/c1-13(2,3)29-12(26)23-9(11(24)25)5-7-4-8(14(16,17)18)6-22-10(7)30-31(27,28)15(19,20)21/h4,6,9H,5H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyXCRUYRVWNYJAOE-UHFFFAOYSA-N
MW482.36 g/mol
LogP2.85
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid (PubChem CID 175520045) has the molecular formula C15H16F6N2O7S and a molecular weight of 482.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid
PubChem CID175520045
Molecular FormulaC15H16F6N2O7S
Molecular Weight482.36 g/mol
Exact Mass482.06
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(C(F)(F)F)cnc1OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H16F6N2O7S/c1-13(2,3)29-12(26)23-9(11(24)25)5-7-4-8(14(16,17)18)6-22-10(7)30-31(27,28)15(19,20)21/h4,6,9H,5H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyXCRUYRVWNYJAOE-UHFFFAOYSA-N
XLogP2.85
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
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

(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543645
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880374
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880874
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
3-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881306
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
3-(2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79019960
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
3-(3,5-ditert-butyl-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880782
(2S)-3-[5-chloro-2-(1-methylpyrazol-4-yl)oxy-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172543505

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid (CID 175520045) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(C(F)(F)F)cnc1OS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid?
The InChIKey is XCRUYRVWNYJAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N2O7S/c1-13(2,3)29-12(26)23-9(11(24)25)5-7-4-8(14(16,17)18)6-22-10(7)30-31(27,28)15(19,20)21/h4,6,9H,5H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid has a molecular weight of 482.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 175520045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).