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

• ChemBase ID: 222262
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C18H23N3O6/c1-10(2)5-13(18(24)25)20-16(22)8-21-9-19-12-7-15(27-4)14(26-3)6-11(12)17(21)23/h6-7,9-10,13H,5,8H2,1-4H3,(H,20,22)(H,24,25)/t13-/m0/s1
• InChIKey: CBLKUTVNLTWRJE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278172
• PubChem CID: 39377864

CALCULATED PROPERTIES

• Acid pKa: 3.3313286
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4025099
• LogD (pH = 7.4): -2.607674
• Log P: 0.5016468
• Molar Refractivity: 97.7781 cm^3
• Polarizability: 36.6092 Å^3
• Polar Surface Area: 117.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds