3,5-bis(2,2-dimethylpropanoylamino)benzoic acid

C17H24N2O4 — CID 747532

IUPAC3,5-bis(2,2-dimethylpropanoylamino)benzoic acid
SMILESCC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-16(2,3)14(22)18-11-7-10(13(20)21)8-12(9-11)19-15(23)17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyAXBXAQGNBMMKOA-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.35
Rot. Bonds3

About 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid

3,5-bis(2,2-dimethylpropanoylamino)benzoic acid (PubChem CID 747532) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(2,2-dimethylpropanoylamino)benzoic acid
PubChem CID747532
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3,5-bis(2,2-dimethylpropanoylamino)benzoic acid
SMILESCC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-16(2,3)14(22)18-11-7-10(13(20)21)8-12(9-11)19-15(23)17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyAXBXAQGNBMMKOA-UHFFFAOYSA-N
XLogP3.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid?
The IUPAC name of 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid (CID 747532) is 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid?
The canonical SMILES for 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid is CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid?
The InChIKey is AXBXAQGNBMMKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-16(2,3)14(22)18-11-7-10(13(20)21)8-12(9-11)19-15(23)17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21).
What are the key properties of 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid?
3,5-bis(2,2-dimethylpropanoylamino)benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,2-dimethylpropanoylamino)benzoic acid is sourced from PubChem (CID 747532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).