methyl (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-4-methylpentanoate

• ChemBase ID: 221881
• Molecular Formular: C19H25N3O6
• Molecular Mass: 391.4183
• Monoisotopic Mass: 391.17433554
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)CC(C)C
• InChI: InChI=1S/C19H25N3O6/c1-11(2)6-14(19(25)28-5)21-17(23)9-22-10-20-13-8-16(27-4)15(26-3)7-12(13)18(22)24/h7-8,10-11,14H,6,9H2,1-5H3,(H,21,23)/t14-/m0/s1
• InChIKey: VIMINTDBWOJFJT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-4-methylpentanoate

Database IDs

• PubChem SID: 164277791
• PubChem CID: 29148489

CALCULATED PROPERTIES

• Acid pKa: 11.568634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.97403
• LogD (pH = 7.4): 0.97451127
• Log P: 0.97454387
• Molar Refractivity: 102.5472 cm^3
• Polarizability: 38.67601 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds