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

• ChemBase ID: 122074
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)O)Cc2ccccc2)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C22H20N2O6/c1-2-24-11-15(20(25)14-9-18-19(10-17(14)24)30-12-29-18)21(26)23-16(22(27)28)8-13-6-4-3-5-7-13/h3-7,9-11,16H,2,8,12H2,1H3,(H,23,26)(H,27,28)/t16-/m0/s1
• InChIKey: GMUVKSIPHPNWJE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-phenylpropanoic acid
• Synonyms: (S)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162216427
• PubChem CID: 8022642

CALCULATED PROPERTIES

• Acid pKa: 3.4111688
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.39601558
• LogD (pH = 7.4): -0.92712504
• Log P: 2.4729543
• Molar Refractivity: 107.7597 cm^3
• Polarizability: 40.956043 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds