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

• ChemBase ID: 222758
• Molecular Formular: C23H25N3O6
• Molecular Mass: 439.4611
• Monoisotopic Mass: 439.17433554
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H25N3O6/c1-30-19-12-16-17(13-20(19)31-2)24-14-26(22(16)28)10-9-21(27)25-18(23(29)32-3)11-15-7-5-4-6-8-15/h4-8,12-14,18H,9-11H2,1-3H3,(H,25,27)/t18-/m0/s1
• InChIKey: YIWRTFKRINSWPF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278668
• PubChem CID: 45490453

CALCULATED PROPERTIES

• Acid pKa: 11.644262
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6127592
• LogD (pH = 7.4): 1.6137381
• Log P: 1.6137727
• Molar Refractivity: 118.192 cm^3
• Polarizability: 44.536278 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds