(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide

• ChemBase ID: 4978
• Molecular Formular: C17H16Br2N2O2
• Molecular Mass: 440.12914
• Monoisotopic Mass: 437.95785176
• SMILES: c1(C(=O)C)ccc(C)cc1N[C@H](C(=O)N)c1c(Br)cccc1Br
• Canonical SMILES: Cc1ccc(c(c1)N[C@@H](c1c(Br)cccc1Br)C(=O)N)C(=O)C
• InChI: InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
• InChIKey: FELUFXCUIYHAPB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide
• IUPAC Traditional name: (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide
• Synonyms: (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE

Database IDs

• PubChem SID: 160968410; 99443798
• PubChem CID: 446106

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.312068
• LogD (pH = 7.4): 4.3120613
• Log P: 4.312068
• Molar Refractivity: 99.2061 cm^3
• Polarizability: 37.12329 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.21
• LOG S: -5.62
• Solubility (Water): 1.04e-03 g/l

DETAILS

DrugBank - DB07327

Drug information: experimental