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

• ChemBase ID: 222773
• Molecular Formular: C20H27N3O6
• Molecular Mass: 405.44488
• Monoisotopic Mass: 405.1899856
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC)CC(C)C
• InChI: InChI=1S/C20H27N3O6/c1-12(2)8-15(20(26)29-5)22-18(24)6-7-23-11-21-14-10-17(28-4)16(27-3)9-13(14)19(23)25/h9-12,15H,6-8H2,1-5H3,(H,22,24)/t15-/m0/s1
• InChIKey: AJYNFYUKZVHSGQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278683
• PubChem CID: 45490464

CALCULATED PROPERTIES

• Acid pKa: 11.687048
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.210543
• LogD (pH = 7.4): 1.2115239
• Log P: 1.2115566
• Molar Refractivity: 107.2466 cm^3
• Polarizability: 40.504414 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