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

• ChemBase ID: 220351
• Molecular Formular: C17H17N3O7
• Molecular Mass: 375.33278
• Monoisotopic Mass: 375.1066499
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C17H17N3O7/c21-14(19-12(17(25)26)7-15(22)23)8-27-9-3-4-11-10(6-9)16(24)20-5-1-2-13(20)18-11/h3-4,6,12H,1-2,5,7-8H2,(H,19,21)(H,22,23)(H,25,26)/t12-/m0/s1
• InChIKey: MTRXALBLNJAMCP-LBPRGKRZSA-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]butanedioic acid
• IUPAC Traditional name: (2S)-2-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]butanedioic acid

Database IDs

• PubChem SID: 164276261
• PubChem CID: 17572171

CALCULATED PROPERTIES

• Acid pKa: 2.613756
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.8092487
• LogD (pH = 7.4): -6.871151
• Log P: -1.6019169
• Molar Refractivity: 91.0625 cm^3
• Polarizability: 34.011414 Å^3
• Polar Surface Area: 145.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds