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

• ChemBase ID: 221545
• Molecular Formular: C16H19N3O6
• Molecular Mass: 349.33856
• Monoisotopic Mass: 349.12738534
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C16H19N3O6/c1-9(16(22)25-4)18-14(20)7-19-8-17-11-6-13(24-3)12(23-2)5-10(11)15(19)21/h5-6,8-9H,7H2,1-4H3,(H,18,20)/t9-/m0/s1
• InChIKey: SJTQXDFNZQNFFM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277455
• PubChem CID: 29147624

CALCULATED PROPERTIES

• Acid pKa: 11.391896
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2800803
• LogD (pH = 7.4): -0.27961197
• Log P: -0.27956632
• Molar Refractivity: 88.8736 cm^3
• Polarizability: 33.200798 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds