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

• ChemBase ID: 223099
• Molecular Formular: C19H25N3O6
• Molecular Mass: 391.4183
• Monoisotopic Mass: 391.17433554
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H25N3O6/c1-11(2)17(19(25)28-5)21-16(23)6-7-22-10-20-13-9-15(27-4)14(26-3)8-12(13)18(22)24/h8-11,17H,6-7H2,1-5H3,(H,21,23)/t17-/m0/s1
• InChIKey: VLJIRKJQXBCCFT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279009
• PubChem CID: 45490692

CALCULATED PROPERTIES

• Polarizability: 38.676086 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 11.584541
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.843928
• LogD (pH = 7.4): 0.8449037
• Log P: 0.8449417
• Molar Refractivity: 102.5686 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds