4-(dibenzylamino)-2,4-dioxobutanoic acid

C18H17NO4 — CID 504938

IUPAC4-(dibenzylamino)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H17NO4/c20-16(18(22)23)11-17(21)19(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,22,23)
InChIKeyDJKUENDHOUQKTE-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.26
Rot. Bonds7

About 4-(dibenzylamino)-2,4-dioxobutanoic acid

4-(dibenzylamino)-2,4-dioxobutanoic acid (PubChem CID 504938) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-(dibenzylamino)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(dibenzylamino)-2,4-dioxobutanoic acid
PubChem CID504938
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-(dibenzylamino)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H17NO4/c20-16(18(22)23)11-17(21)19(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,22,23)
InChIKeyDJKUENDHOUQKTE-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dibenzylamino)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(dibenzylamino)-2,4-dioxobutanoic acid (CID 504938) is 4-(dibenzylamino)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(dibenzylamino)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(dibenzylamino)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-(dibenzylamino)-2,4-dioxobutanoic acid?
The InChIKey is DJKUENDHOUQKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-16(18(22)23)11-17(21)19(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,22,23).
What are the key properties of 4-(dibenzylamino)-2,4-dioxobutanoic acid?
4-(dibenzylamino)-2,4-dioxobutanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibenzylamino)-2,4-dioxobutanoic acid is sourced from PubChem (CID 504938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).