(2S)-4-carbamoyl-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 220300
• Molecular Formular: C18H20N4O6
• Molecular Mass: 388.3746
• Monoisotopic Mass: 388.13828438
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N[C@H](C(=O)O)CCC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCC(=O)N)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C18H20N4O6/c19-14(23)6-5-13(18(26)27)21-16(24)9-28-10-3-4-12-11(8-10)17(25)22-7-1-2-15(22)20-12/h3-4,8,13H,1-2,5-7,9H2,(H2,19,23)(H,21,24)(H,26,27)/t13-/m0/s1
• InChIKey: PEWLDPPPPPFRRB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164276210
• PubChem CID: 17572122

CALCULATED PROPERTIES

• Acid pKa: 2.835472
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.219034
• LogD (pH = 7.4): -4.544728
• Log P: -2.146608
• Molar Refractivity: 97.6397 cm^3
• Polarizability: 36.473625 Å^3
• Polar Surface Area: 151.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds