methyl (2S)-2-{2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamido}propanoate

• ChemBase ID: 225571
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)OC)C)C(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cc1nn(C(C)C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H21N3O4/c1-10(2)20-16(22)13-8-6-5-7-12(13)14(19-20)9-15(21)18-11(3)17(23)24-4/h5-8,10-11H,9H2,1-4H3,(H,18,21)/t11-/m0/s1
• InChIKey: SESOFCXXBOFBSF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamido}propanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(3-isopropyl-4-oxophthalazin-1-yl)acetamido]propanoate

Database IDs

• PubChem SID: 164281481
• PubChem CID: 71753356

CALCULATED PROPERTIES

• Acid pKa: 11.920579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3336965
• LogD (pH = 7.4): 1.3336846
• Log P: 1.3336966
• Molar Refractivity: 88.471 cm^3
• Polarizability: 33.587105 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds