2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid

C28H24N2O4 — CID 67741459

IUPAC2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIInChI=1S/C28H24N2O4/c31-26(32)24(27(33)34)19-23-17-10-18-25(29-23)30-28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-18,24H,19H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyCBUXAWURRRIISA-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.81
Rot. Bonds9

About 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid

2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid (PubChem CID 67741459) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid
PubChem CID67741459
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIInChI=1S/C28H24N2O4/c31-26(32)24(27(33)34)19-23-17-10-18-25(29-23)30-28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-18,24H,19H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyCBUXAWURRRIISA-UHFFFAOYSA-N
XLogP4.81
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid?
The IUPAC name of 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid (CID 67741459) is 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid is O=C(O)C(Cc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid?
The InChIKey is CBUXAWURRRIISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-26(32)24(27(33)34)19-23-17-10-18-25(29-23)30-28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-18,24H,19H2,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid?
2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid has a molecular weight of 452.51 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioic acid is sourced from PubChem (CID 67741459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).