2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid

C21H27NO3 — CID 59337351

IUPAC2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid
SMILESCC(=O)NC12CC3CC(C1)C(CC(=O)O)(c1ccc(C)cc1)C(C3)C2
InChIInChI=1S/C21H27NO3/c1-13-3-5-16(6-4-13)21(12-19(24)25)17-7-15-8-18(21)11-20(9-15,10-17)22-14(2)23/h3-6,15,17-18H,7-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFIRPHADDVUSVEZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.42
Rot. Bonds4

About 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid

2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid (PubChem CID 59337351) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid
PubChem CID59337351
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid
SMILESCC(=O)NC12CC3CC(C1)C(CC(=O)O)(c1ccc(C)cc1)C(C3)C2
InChIInChI=1S/C21H27NO3/c1-13-3-5-16(6-4-13)21(12-19(24)25)17-7-15-8-18(21)11-20(9-15,10-17)22-14(2)23/h3-6,15,17-18H,7-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFIRPHADDVUSVEZ-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid (CID 59337351) is 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid is CC(=O)NC12CC3CC(C1)C(CC(=O)O)(c1ccc(C)cc1)C(C3)C2.
What is the InChIKey of 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid?
The InChIKey is FIRPHADDVUSVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-3-5-16(6-4-13)21(12-19(24)25)17-7-15-8-18(21)11-20(9-15,10-17)22-14(2)23/h3-6,15,17-18H,7-12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid?
2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid has a molecular weight of 341.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid is sourced from PubChem (CID 59337351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).