4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid

• ChemBase ID: 5774
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)CC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)CC(=O)c1cccc(c1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-14H,15-17H2,(H,28,29)
• InChIKey: RMWVENXKUQXLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
• IUPAC Traditional name: 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
• Synonyms: 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid

Database IDs

• PubChem SID: 99444618; 160969201
• PubChem CID: 510684

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.102095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7773676
• LogD (pH = 7.4): 1.7910745
• Log P: 4.920423
• Molar Refractivity: 111.8047 cm^3
• Polarizability: 42.333412 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.85
• LOG S: -5.64
• Solubility (Water): 8.81e-04 g/l

DETAILS

DrugBank - DB08147

Drug information: experimental