methyl (2S)-2-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-3-methylbutanoate

• ChemBase ID: 225160
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C18H23N3O6/c1-10(2)15(18(24)27-5)20-13(22)9-21-17(23)14-11(8-19-21)6-7-12(25-3)16(14)26-4/h6-8,10,15H,9H2,1-5H3,(H,20,22)/t15-/m0/s1
• InChIKey: SQFMGWMPEZSRJR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamido]-3-methylbutanoate

Database IDs

• PubChem SID: 164281070
• PubChem CID: 56723721

CALCULATED PROPERTIES

• Acid pKa: 11.645556
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8730758
• LogD (pH = 7.4): 0.8730542
• Log P: 0.873076
• Molar Refractivity: 97.1473 cm^3
• Polarizability: 36.85874 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds