2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid

C20H37NO5 — CID 88672133

IUPAC2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(=O)OC(C(=O)O)(C(=O)N(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H37NO5/c1-16(2,3)15(25)26-20(14(23)24,17(4,5)6)13(22)21(18(7,8)9)19(10,11)12/h1-12H3,(H,23,24)
InChIKeyPCEARUHUVNYJTN-UHFFFAOYSA-N
MW371.52 g/mol
LogP3.87
Rot. Bonds3

About 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid

2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid (PubChem CID 88672133) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid
PubChem CID88672133
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Name2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(=O)OC(C(=O)O)(C(=O)N(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H37NO5/c1-16(2,3)15(25)26-20(14(23)24,17(4,5)6)13(22)21(18(7,8)9)19(10,11)12/h1-12H3,(H,23,24)
InChIKeyPCEARUHUVNYJTN-UHFFFAOYSA-N
XLogP3.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid (CID 88672133) is 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid is CC(C)(C)C(=O)OC(C(=O)O)(C(=O)N(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid?
The InChIKey is PCEARUHUVNYJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO5/c1-16(2,3)15(25)26-20(14(23)24,17(4,5)6)13(22)21(18(7,8)9)19(10,11)12/h1-12H3,(H,23,24).
What are the key properties of 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid?
2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid has a molecular weight of 371.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ditert-butylcarbamoyl)-2-(2,2-dimethylpropanoyloxy)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 88672133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).