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

• ChemBase ID: 220194
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H19N3O5/c25-18(23-19(21(27)28)13-5-2-1-3-6-13)12-29-14-8-9-16-15(11-14)20(26)24-10-4-7-17(24)22-16/h1-3,5-6,8-9,11,19H,4,7,10,12H2,(H,23,25)(H,27,28)/t19-/m0/s1
• InChIKey: SGDCLAPNGOHVOT-IBGZPJMESA-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]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164276104
• PubChem CID: 17572025

CALCULATED PROPERTIES

• Acid pKa: 2.867077
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6827784
• LogD (pH = 7.4): -2.0145633
• Log P: 0.3879271
• Molar Refractivity: 104.8911 cm^3
• Polarizability: 39.1942 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds