(2S)-2-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-3-phenylpropanoic acid

• ChemBase ID: 215444
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O4/c23-18-16-11-14-8-4-5-9-15(14)12-21(16)20(26)22(18)17(19(24)25)10-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,24,25)/t16-,17-/m0/s1
• InChIKey: ZVMIQRBGSKEZLK-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271354
• PubChem CID: 7097275

CALCULATED PROPERTIES

• Acid pKa: 3.8008213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9751211
• LogD (pH = 7.4): -0.58548176
• Log P: 2.6765234
• Molar Refractivity: 93.7045 cm^3
• Polarizability: 36.141533 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds