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

• ChemBase ID: 225675
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)OC)CCSC)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cc1nn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H25N3O4S/c1-12(2)22-18(24)14-8-6-5-7-13(14)16(21-22)11-17(23)20-15(9-10-27-4)19(25)26-3/h5-8,12,15H,9-11H2,1-4H3,(H,20,23)/t15-/m0/s1
• InChIKey: QNFJJLVWQARXHY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281585
• PubChem CID: 71753454

CALCULATED PROPERTIES

• Acid pKa: 11.944896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9851248
• LogD (pH = 7.4): 1.9851135
• Log P: 1.9851251
• Molar Refractivity: 105.5597 cm^3
• Polarizability: 40.318287 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds