3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid

C21H23NO4 — CID 119249313

IUPAC3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(=O)c2ccccc2C(=O)NCC(C)(C)C(=O)O)cc1C
InChIInChI=1S/C21H23NO4/c1-13-9-10-15(11-14(13)2)18(23)16-7-5-6-8-17(16)19(24)22-12-21(3,4)20(25)26/h5-11H,12H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyPRXSAVBAKIRJLF-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.38
Rot. Bonds6

About 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249313) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249313
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(=O)c2ccccc2C(=O)NCC(C)(C)C(=O)O)cc1C
InChIInChI=1S/C21H23NO4/c1-13-9-10-15(11-14(13)2)18(23)16-7-5-6-8-17(16)19(24)22-12-21(3,4)20(25)26/h5-11H,12H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyPRXSAVBAKIRJLF-UHFFFAOYSA-N
XLogP3.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-N-(2-methyl-2-phenylpropyl)benzamide
CID 113090275
N-(2-amino-2-methylpropyl)-2-(4-methylbenzoyl)benzamide
CID 119627671
2-(3,4-dimethylbenzoyl)-N-(pyridin-3-ylmethyl)benzamide
CID 36524206
3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368177
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoyl]benzoic acid
CID 106275615
N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115364776
azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate
CID 139085668
3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 120687898
2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
CID 119250169
3-[(2,3-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368352
N-(3-amino-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115365610
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid (CID 119249313) is 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid is Cc1ccc(C(=O)c2ccccc2C(=O)NCC(C)(C)C(=O)O)cc1C.
What is the InChIKey of 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is PRXSAVBAKIRJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-9-10-15(11-14(13)2)18(23)16-7-5-6-8-17(16)19(24)22-12-21(3,4)20(25)26/h5-11H,12H2,1-4H3,(H,22,24)(H,25,26).
What are the key properties of 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).