2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid

C22H28ClNO4 — CID 11589528

IUPAC2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(CC(=O)O)(C3)C2
InChIInChI=1S/C22H28ClNO4/c1-21(2,28-17-5-3-16(23)4-6-17)20(27)24-19-14-7-13-8-15(19)11-22(9-13,10-14)12-18(25)26/h3-6,13-15,19H,7-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyRKNILYVZCIUTKZ-UHFFFAOYSA-N
MW405.92 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid

2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid (PubChem CID 11589528) has the molecular formula C22H28ClNO4 and a molecular weight of 405.92 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid
PubChem CID11589528
Molecular FormulaC22H28ClNO4
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Name2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(CC(=O)O)(C3)C2
InChIInChI=1S/C22H28ClNO4/c1-21(2,28-17-5-3-16(23)4-6-17)20(27)24-19-14-7-13-8-15(19)11-22(9-13,10-14)12-18(25)26/h3-6,13-15,19H,7-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyRKNILYVZCIUTKZ-UHFFFAOYSA-N
XLogP4.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.92
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid (CID 11589528) is 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(CC(=O)O)(C3)C2.
What is the InChIKey of 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid?
The InChIKey is RKNILYVZCIUTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO4/c1-21(2,28-17-5-3-16(23)4-6-17)20(27)24-19-14-7-13-8-15(19)11-22(9-13,10-14)12-18(25)26/h3-6,13-15,19H,7-12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid?
2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid has a molecular weight of 405.92 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid is sourced from PubChem (CID 11589528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).