3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid

C27H27NO6 — CID 505647

IUPAC3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H27NO6/c1-4-27(2,3)34-26(33)23(29)16-24(30)28(22-11-7-10-21(15-22)25(31)32)17-18-12-13-19-8-5-6-9-20(19)14-18/h5-15H,4,16-17H2,1-3H3,(H,31,32)
InChIKeyIUXMNHRCAHEMHQ-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.76
Rot. Bonds9

About 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid

3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid (PubChem CID 505647) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
PubChem CID505647
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C27H27NO6/c1-4-27(2,3)34-26(33)23(29)16-24(30)28(22-11-7-10-21(15-22)25(31)32)17-18-12-13-19-8-5-6-9-20(19)14-18/h5-15H,4,16-17H2,1-3H3,(H,31,32)
InChIKeyIUXMNHRCAHEMHQ-UHFFFAOYSA-N
XLogP4.76
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]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-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid (CID 505647) is 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid is CCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The InChIKey is IUXMNHRCAHEMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-4-27(2,3)34-26(33)23(29)16-24(30)28(22-11-7-10-21(15-22)25(31)32)17-18-12-13-19-8-5-6-9-20(19)14-18/h5-15H,4,16-17H2,1-3H3,(H,31,32).
What are the key properties of 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid has a molecular weight of 461.51 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 505647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).