3,5-bis(propanoylamino)benzoic acid

C13H16N2O4 — CID 893385

IUPAC3,5-bis(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(NC(=O)CC)cc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-3-11(16)14-9-5-8(13(18)19)6-10(7-9)15-12(17)4-2/h5-7H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyDWFNEOGXOLFRRK-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.08
Rot. Bonds5

About 3,5-bis(propanoylamino)benzoic acid

3,5-bis(propanoylamino)benzoic acid (PubChem CID 893385) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,5-bis(propanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(propanoylamino)benzoic acid
PubChem CID893385
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3,5-bis(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(NC(=O)CC)cc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c1-3-11(16)14-9-5-8(13(18)19)6-10(7-9)15-12(17)4-2/h5-7H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyDWFNEOGXOLFRRK-UHFFFAOYSA-N
XLogP2.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(propanoylamino)benzoic acid?
The IUPAC name of 3,5-bis(propanoylamino)benzoic acid (CID 893385) is 3,5-bis(propanoylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(propanoylamino)benzoic acid?
The canonical SMILES for 3,5-bis(propanoylamino)benzoic acid is CCC(=O)Nc1cc(NC(=O)CC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(propanoylamino)benzoic acid?
The InChIKey is DWFNEOGXOLFRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-11(16)14-9-5-8(13(18)19)6-10(7-9)15-12(17)4-2/h5-7H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 3,5-bis(propanoylamino)benzoic acid?
3,5-bis(propanoylamino)benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(propanoylamino)benzoic acid is sourced from PubChem (CID 893385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).