(3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate

C21H23NO5 — CID 3961056

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate
SMILESCC(C)(C)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c1-21(2,3)18(23)14-26-19(24)13-22-20(25)15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyDTUBOEDCMYLRHB-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.37
Rot. Bonds7

About (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate

(3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate (PubChem CID 3961056) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate
PubChem CID3961056
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate
SMILESCC(C)(C)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c1-21(2,3)18(23)14-26-19(24)13-22-20(25)15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyDTUBOEDCMYLRHB-UHFFFAOYSA-N
XLogP3.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate (CID 3961056) is (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate is CC(C)(C)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate?
The InChIKey is DTUBOEDCMYLRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-21(2,3)18(23)14-26-19(24)13-22-20(25)15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,22,25).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate?
(3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate has a molecular weight of 369.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate is sourced from PubChem (CID 3961056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).