(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 221830
• Molecular Formular: C23H22N4O6
• Molecular Mass: 450.44398
• Monoisotopic Mass: 450.15393444
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O6/c1-32-19-8-15-17(9-20(19)33-2)25-12-27(22(15)29)11-21(28)26-18(23(30)31)7-13-10-24-16-6-4-3-5-14(13)16/h3-6,8-10,12,18,24H,7,11H2,1-2H3,(H,26,28)(H,30,31)/t18-/m0/s1
• InChIKey: CZEVMOYXZRATOI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164277740
• PubChem CID: 29148382

CALCULATED PROPERTIES

• Acid pKa: 3.4504833
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.767154
• LogD (pH = 7.4): -2.0755827
• Log P: 1.0481898
• Molar Refractivity: 119.81 cm^3
• Polarizability: 45.782112 Å^3
• Polar Surface Area: 133.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds