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

• ChemBase ID: 221730
• 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)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H23N3O6/c1-10(2)16(18(24)27-5)20-15(22)8-21-9-19-12-7-14(26-4)13(25-3)6-11(12)17(21)23/h6-7,9-10,16H,8H2,1-5H3,(H,20,22)/t16-/m0/s1
• InChIKey: BCUKDSBPVPTJAY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277640
• PubChem CID: 29148098

CALCULATED PROPERTIES

• Acid pKa: 11.473228
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.607415
• LogD (pH = 7.4): 0.60788995
• Log P: 0.60792893
• Molar Refractivity: 97.8692 cm^3
• Polarizability: 36.849182 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds