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

• ChemBase ID: 221821
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O6/c1-29-17-9-14-15(10-18(17)30-2)22-12-24(20(14)26)11-19(25)23-16(21(27)28)8-13-6-4-3-5-7-13/h3-7,9-10,12,16H,8,11H2,1-2H3,(H,23,25)(H,27,28)/t16-/m0/s1
• InChIKey: RLWZLPBNXNLQIR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277731
• PubChem CID: 29148360

CALCULATED PROPERTIES

• Acid pKa: 3.3367882
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9932298
• LogD (pH = 7.4): -2.2040057
• Log P: 0.90689
• Molar Refractivity: 108.7235 cm^3
• Polarizability: 40.62971 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