methyl (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-phenylpropanoate

• ChemBase ID: 225203
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)Cc1ccccc1
• InChI: InChI=1S/C23H22N2O6/c1-3-25-12-16(21(26)15-10-19-20(11-18(15)25)31-13-30-19)22(27)24-17(23(28)29-2)9-14-7-5-4-6-8-14/h4-8,10-12,17H,3,9,13H2,1-2H3,(H,24,27)/t17-/m0/s1
• InChIKey: UNZSFISGQNWTRB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164281113
• PubChem CID: 56698811

CALCULATED PROPERTIES

• Acid pKa: 11.719434
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6188476
• LogD (pH = 7.4): 2.6188297
• Log P: 2.6188483
• Molar Refractivity: 112.5288 cm^3
• Polarizability: 43.035015 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds