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

C15H20N2O4 — CID 893955

IUPAC3,5-bis(2-methylpropanoylamino)benzoic acid
SMILESCC(C)C(=O)Nc1cc(NC(=O)C(C)C)cc(C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-8(2)13(18)16-11-5-10(15(20)21)6-12(7-11)17-14(19)9(3)4/h5-9H,1-4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyBFFXOHQTLKILLB-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.57
Rot. Bonds5

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

3,5-bis(2-methylpropanoylamino)benzoic acid (PubChem CID 893955) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3,5-bis(2-methylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(2-methylpropanoylamino)benzoic acid
PubChem CID893955
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3,5-bis(2-methylpropanoylamino)benzoic acid
SMILESCC(C)C(=O)Nc1cc(NC(=O)C(C)C)cc(C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-8(2)13(18)16-11-5-10(15(20)21)6-12(7-11)17-14(19)9(3)4/h5-9H,1-4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyBFFXOHQTLKILLB-UHFFFAOYSA-N
XLogP2.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,5-bis(2-methylpropanoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-methylpropanoylamino)benzoic acid?
The IUPAC name of 3,5-bis(2-methylpropanoylamino)benzoic acid (CID 893955) is 3,5-bis(2-methylpropanoylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(2-methylpropanoylamino)benzoic acid?
The canonical SMILES for 3,5-bis(2-methylpropanoylamino)benzoic acid is CC(C)C(=O)Nc1cc(NC(=O)C(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(2-methylpropanoylamino)benzoic acid?
The InChIKey is BFFXOHQTLKILLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-8(2)13(18)16-11-5-10(15(20)21)6-12(7-11)17-14(19)9(3)4/h5-9H,1-4H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3,5-bis(2-methylpropanoylamino)benzoic acid?
3,5-bis(2-methylpropanoylamino)benzoic acid has a molecular weight of 292.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-methylpropanoylamino)benzoic acid is sourced from PubChem (CID 893955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).