(2S)-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 220393
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C22H21N3O5/c26-20(24-18(22(28)29)11-14-5-2-1-3-6-14)13-30-15-8-9-17-16(12-15)21(27)25-10-4-7-19(25)23-17/h1-3,5-6,8-9,12,18H,4,7,10-11,13H2,(H,24,26)(H,28,29)/t18-/m0/s1
• InChIKey: UTTRDVUFJOWPGA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164276303
• PubChem CID: 17572207

CALCULATED PROPERTIES

• Acid pKa: 3.0321193
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3407864
• LogD (pH = 7.4): -1.7099214
• Log P: 0.718124
• Molar Refractivity: 109.6461 cm^3
• Polarizability: 41.02981 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds