3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid

C28H24N2O4 — CID 19429846

IUPAC3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OCc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H24N2O4/c31-26(32)19-27(33)34-20-24-17-10-18-25(29-24)30-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-18H,19-20H2,(H,29,30)(H,31,32)
InChIKeyOYHUCLUEKDFLLO-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.00
Rot. Bonds9

About 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid

3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid (PubChem CID 19429846) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid
PubChem CID19429846
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OCc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C28H24N2O4/c31-26(32)19-27(33)34-20-24-17-10-18-25(29-24)30-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-18H,19-20H2,(H,29,30)(H,31,32)
InChIKeyOYHUCLUEKDFLLO-UHFFFAOYSA-N
XLogP5.00
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid (CID 19429846) is 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid is O=C(O)CC(=O)OCc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid?
The InChIKey is OYHUCLUEKDFLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-26(32)19-27(33)34-20-24-17-10-18-25(29-24)30-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-18H,19-20H2,(H,29,30)(H,31,32).
What are the key properties of 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid?
3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid is sourced from PubChem (CID 19429846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).