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

• ChemBase ID: 219874
• Molecular Formular: C17H18N4O6
• Molecular Mass: 374.34802
• Monoisotopic Mass: 374.12263432
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N[C@@H](CC(=O)N)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)N)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C17H18N4O6/c18-13(22)7-12(17(25)26)20-15(23)8-27-9-3-4-11-10(6-9)16(24)21-5-1-2-14(21)19-11/h3-4,6,12H,1-2,5,7-8H2,(H2,18,22)(H,20,23)(H,25,26)/t12-/m0/s1
• InChIKey: SSLXOWLONJHDOH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275784
• PubChem CID: 17571749

CALCULATED PROPERTIES

• Acid pKa: 2.737644
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.5309067
• LogD (pH = 7.4): -4.8398166
• Log P: -2.4095762
• Molar Refractivity: 92.8847 cm^3
• Polarizability: 34.65427 Å^3
• Polar Surface Area: 151.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds