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

• ChemBase ID: 220339
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C18H21N3O5/c1-10(2)16(18(24)25)20-15(22)9-26-11-5-6-13-12(8-11)17(23)21-7-3-4-14(21)19-13/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,20,22)(H,24,25)/t16-/m0/s1
• InChIKey: CSLGMNNOYXEPFM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276249
• PubChem CID: 17572162

CALCULATED PROPERTIES

• Acid pKa: 2.9515631
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1376503
• LogD (pH = 7.4): -2.4873233
• Log P: -0.072331
• Molar Refractivity: 94.0227 cm^3
• Polarizability: 35.171455 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