2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

C21H20N2O5 — CID 1340970

IUPAC2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C21H20N2O5/c1-12(2)9-10-23-19(25)14-8-7-13(11-16(14)20(23)26)18(24)22-17-6-4-3-5-15(17)21(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)(H,27,28)
InChIKeyVDBBLRKPKYQPCR-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.28
Rot. Bonds6

About 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1340970) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1340970
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIInChI=1S/C21H20N2O5/c1-12(2)9-10-23-19(25)14-8-7-13(11-16(14)20(23)26)18(24)22-17-6-4-3-5-15(17)21(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)(H,27,28)
InChIKeyVDBBLRKPKYQPCR-UHFFFAOYSA-N
XLogP3.28
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_B(3)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1340970) is 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O.
What is the InChIKey of 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is VDBBLRKPKYQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12(2)9-10-23-19(25)14-8-7-13(11-16(14)20(23)26)18(24)22-17-6-4-3-5-15(17)21(27)28/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)(H,27,28).
What are the key properties of 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1340970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).