3,5-bis(pentanoylamino)benzoic acid

C17H24N2O4 — CID 2193481

IUPAC3,5-bis(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1cc(NC(=O)CCCC)cc(C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-3-5-7-15(20)18-13-9-12(17(22)23)10-14(11-13)19-16(21)8-6-4-2/h9-11H,3-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyYSVXQJKOFXTBKF-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.64
Rot. Bonds9

About 3,5-bis(pentanoylamino)benzoic acid

3,5-bis(pentanoylamino)benzoic acid (PubChem CID 2193481) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3,5-bis(pentanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(pentanoylamino)benzoic acid
PubChem CID2193481
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3,5-bis(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1cc(NC(=O)CCCC)cc(C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-3-5-7-15(20)18-13-9-12(17(22)23)10-14(11-13)19-16(21)8-6-4-2/h9-11H,3-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyYSVXQJKOFXTBKF-UHFFFAOYSA-N
XLogP3.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(pentanoylamino)benzoic acid?
The IUPAC name of 3,5-bis(pentanoylamino)benzoic acid (CID 2193481) is 3,5-bis(pentanoylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(pentanoylamino)benzoic acid?
The canonical SMILES for 3,5-bis(pentanoylamino)benzoic acid is CCCCC(=O)Nc1cc(NC(=O)CCCC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(pentanoylamino)benzoic acid?
The InChIKey is YSVXQJKOFXTBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-5-7-15(20)18-13-9-12(17(22)23)10-14(11-13)19-16(21)8-6-4-2/h9-11H,3-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3,5-bis(pentanoylamino)benzoic acid?
3,5-bis(pentanoylamino)benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(pentanoylamino)benzoic acid is sourced from PubChem (CID 2193481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).