2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid

C18H18N2O4 — CID 846055

IUPAC2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C18H18N2O4/c1-11(2)16(21)19-13-7-5-6-12(10-13)17(22)20-15-9-4-3-8-14(15)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyBIYWSLRZCGRNJO-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.23
Rot. Bonds5

About 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid

2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid (PubChem CID 846055) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
PubChem CID846055
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
SMILESCC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C18H18N2O4/c1-11(2)16(21)19-13-7-5-6-12(10-13)17(22)20-15-9-4-3-8-14(15)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyBIYWSLRZCGRNJO-UHFFFAOYSA-N
XLogP3.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid (CID 846055) is 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid is CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid?
The InChIKey is BIYWSLRZCGRNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(2)16(21)19-13-7-5-6-12(10-13)17(22)20-15-9-4-3-8-14(15)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid?
2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 846055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).