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

• ChemBase ID: 222069
• Molecular Formular: C20H28N4O5S
• Molecular Mass: 436.52512
• Monoisotopic Mass: 436.17804102
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NC(C)C)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H28N4O5S/c1-12(2)22-19(26)14(6-7-30-5)23-18(25)10-24-11-21-15-9-17(29-4)16(28-3)8-13(15)20(24)27/h8-9,11-12,14H,6-7,10H2,1-5H3,(H,22,26)(H,23,25)/t14-/m0/s1
• InChIKey: XKAPWVZKWNPFSX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277979
• PubChem CID: 39377619

CALCULATED PROPERTIES

• Acid pKa: 11.890607
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4155708
• LogD (pH = 7.4): 0.41606554
• Log P: 0.41608444
• Molar Refractivity: 117.0795 cm^3
• Polarizability: 43.99316 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds