2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid

C21H33NO5 — CID 58975883

IUPAC2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C21H33NO5/c1-4-19(2,3)18(26)27-6-5-22-17(25)21-10-14-7-15(11-21)9-20(8-14,13-21)12-16(23)24/h14-15H,4-13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyZJKJICDUSHRGMC-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.14
Rot. Bonds8

About 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid

2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid (PubChem CID 58975883) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid
PubChem CID58975883
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C21H33NO5/c1-4-19(2,3)18(26)27-6-5-22-17(25)21-10-14-7-15(11-21)9-20(8-14,13-21)12-16(23)24/h14-15H,4-13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyZJKJICDUSHRGMC-UHFFFAOYSA-N
XLogP3.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid (CID 58975883) is 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid is CCC(C)(C)C(=O)OCCNC(=O)C12CC3CC(CC(CC(=O)O)(C3)C1)C2.
What is the InChIKey of 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid?
The InChIKey is ZJKJICDUSHRGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-4-19(2,3)18(26)27-6-5-22-17(25)21-10-14-7-15(11-21)9-20(8-14,13-21)12-16(23)24/h14-15H,4-13H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid?
2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid has a molecular weight of 379.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]-1-adamantyl]acetic acid is sourced from PubChem (CID 58975883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).