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

C22H20N2O7 — CID 1340250

IUPAC5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C22H20N2O7/c1-11(2)5-6-24-19(26)16-4-3-12(10-17(16)20(24)27)18(25)23-15-8-13(21(28)29)7-14(9-15)22(30)31/h3-4,7-11H,5-6H2,1-2H3,(H,23,25)(H,28,29)(H,30,31)
InChIKeyWEHRMOWTHNLCTD-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.98
Rot. Bonds7

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

5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 1340250) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is 5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID1340250
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C22H20N2O7/c1-11(2)5-6-24-19(26)16-4-3-12(10-17(16)20(24)27)18(25)23-15-8-13(21(28)29)7-14(9-15)22(30)31/h3-4,7-11H,5-6H2,1-2H3,(H,23,25)(H,28,29)(H,30,31)
InChIKeyWEHRMOWTHNLCTD-UHFFFAOYSA-N
XLogP2.98
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 1340250) is 5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2C1=O.
What is the InChIKey of 5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is WEHRMOWTHNLCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-11(2)5-6-24-19(26)16-4-3-12(10-17(16)20(24)27)18(25)23-15-8-13(21(28)29)7-14(9-15)22(30)31/h3-4,7-11H,5-6H2,1-2H3,(H,23,25)(H,28,29)(H,30,31).
What are the key properties of 5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methylbutyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 1340250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).