methyl (2S)-2-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-4-methylpentanoate

• ChemBase ID: 225261
• Molecular Formular: C19H25N3O6
• Molecular Mass: 391.4183
• Monoisotopic Mass: 391.17433554
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC)CC(C)C
• InChI: InChI=1S/C19H25N3O6/c1-11(2)8-13(19(25)28-5)21-15(23)10-22-18(24)16-12(9-20-22)6-7-14(26-3)17(16)27-4/h6-7,9,11,13H,8,10H2,1-5H3,(H,21,23)/t13-/m0/s1
• InChIKey: KCGQJJQSCHQIRB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamido]-4-methylpentanoate

Database IDs

• PubChem SID: 164281171
• PubChem CID: 56723798

CALCULATED PROPERTIES

• Acid pKa: 11.734356
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2396908
• LogD (pH = 7.4): 1.2396731
• Log P: 1.239691
• Molar Refractivity: 101.8253 cm^3
• Polarizability: 38.685616 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds