3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid

C26H29NO4 — CID 67706777

IUPAC3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)Cc2ccccc2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29NO4/c1-31-21-8-7-20(25(29)30)24(27-22(28)12-16-5-3-2-4-6-16)23(21)26-13-17-9-18(14-26)11-19(10-17)15-26/h2-8,17-19H,9-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyTYAIJRXIPAAGSQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.04
Rot. Bonds6

About 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid

3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid (PubChem CID 67706777) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
PubChem CID67706777
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)Cc2ccccc2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29NO4/c1-31-21-8-7-20(25(29)30)24(27-22(28)12-16-5-3-2-4-6-16)23(21)26-13-17-9-18(14-26)11-19(10-17)15-26/h2-8,17-19H,9-15H2,1H3,(H,27,28)(H,29,30)
InChIKeyTYAIJRXIPAAGSQ-UHFFFAOYSA-N
XLogP5.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid?
The IUPAC name of 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid (CID 67706777) is 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid?
The canonical SMILES for 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid is COc1ccc(C(=O)O)c(NC(=O)Cc2ccccc2)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid?
The InChIKey is TYAIJRXIPAAGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-31-21-8-7-20(25(29)30)24(27-22(28)12-16-5-3-2-4-6-16)23(21)26-13-17-9-18(14-26)11-19(10-17)15-26/h2-8,17-19H,9-15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid?
3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid has a molecular weight of 419.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid is sourced from PubChem (CID 67706777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).