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

C19H28N2O4 — CID 976486

IUPAC3,5-bis(2-ethylbutanoylamino)benzoic acid
SMILESCCC(CC)C(=O)Nc1cc(NC(=O)C(CC)CC)cc(C(=O)O)c1
InChIInChI=1S/C19H28N2O4/c1-5-12(6-2)17(22)20-15-9-14(19(24)25)10-16(11-15)21-18(23)13(7-3)8-4/h9-13H,5-8H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyIZKCLCHVCWOZTF-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.13
Rot. Bonds9

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

3,5-bis(2-ethylbutanoylamino)benzoic acid (PubChem CID 976486) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3,5-bis(2-ethylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(2-ethylbutanoylamino)benzoic acid
PubChem CID976486
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3,5-bis(2-ethylbutanoylamino)benzoic acid
SMILESCCC(CC)C(=O)Nc1cc(NC(=O)C(CC)CC)cc(C(=O)O)c1
InChIInChI=1S/C19H28N2O4/c1-5-12(6-2)17(22)20-15-9-14(19(24)25)10-16(11-15)21-18(23)13(7-3)8-4/h9-13H,5-8H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyIZKCLCHVCWOZTF-UHFFFAOYSA-N
XLogP4.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.13
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-ethylbutanoylamino)benzoic acid?
The IUPAC name of 3,5-bis(2-ethylbutanoylamino)benzoic acid (CID 976486) is 3,5-bis(2-ethylbutanoylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(2-ethylbutanoylamino)benzoic acid?
The canonical SMILES for 3,5-bis(2-ethylbutanoylamino)benzoic acid is CCC(CC)C(=O)Nc1cc(NC(=O)C(CC)CC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(2-ethylbutanoylamino)benzoic acid?
The InChIKey is IZKCLCHVCWOZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-12(6-2)17(22)20-15-9-14(19(24)25)10-16(11-15)21-18(23)13(7-3)8-4/h9-13H,5-8H2,1-4H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3,5-bis(2-ethylbutanoylamino)benzoic acid?
3,5-bis(2-ethylbutanoylamino)benzoic acid has a molecular weight of 348.44 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-ethylbutanoylamino)benzoic acid is sourced from PubChem (CID 976486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).