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

• ChemBase ID: 220265
• Molecular Formular: C23H23N3O5S
• Molecular Mass: 453.51082
• Monoisotopic Mass: 453.13584185
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C23H23N3O5S/c27-21(25-19(23(29)30)14-32-13-15-5-2-1-3-6-15)12-31-16-8-9-18-17(11-16)22(28)26-10-4-7-20(26)24-18/h1-3,5-6,8-9,11,19H,4,7,10,12-14H2,(H,25,27)(H,29,30)/t19-/m0/s1
• InChIKey: GTXABNCJCUZZDX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276175
• PubChem CID: 17572088

CALCULATED PROPERTIES

• Acid pKa: 3.0684829
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07317156
• LogD (pH = 7.4): -1.3055537
• Log P: 1.1286999
• Molar Refractivity: 122.0662 cm^3
• Polarizability: 45.929947 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds