(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(3-hydroxyphenyl)-4-(methylsulfanyl)butanamide

• ChemBase ID: 222318
• Molecular Formular: C23H26N4O6S
• Molecular Mass: 486.54074
• Monoisotopic Mass: 486.15730557
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1cc(O)ccc1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cccc(c1)O)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H26N4O6S/c1-32-19-10-16-18(11-20(19)33-2)24-13-27(23(16)31)12-21(29)26-17(7-8-34-3)22(30)25-14-5-4-6-15(28)9-14/h4-6,9-11,13,17,28H,7-8,12H2,1-3H3,(H,25,30)(H,26,29)/t17-/m0/s1
• InChIKey: SJASOPOFXITMSP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(3-hydroxyphenyl)-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(3-hydroxyphenyl)-4-(methylsulfanyl)butanamide

Database IDs

• PubChem SID: 164278228
• PubChem CID: 39377937

CALCULATED PROPERTIES

• Acid pKa: 9.232246
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3561114
• LogD (pH = 7.4): 1.3503952
• Log P: 1.3567046
• Molar Refractivity: 131.4514 cm^3
• Polarizability: 48.6595 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds