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

• ChemBase ID: 122071
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C18H20N2O6/c1-4-20-7-11(17(22)19-15(9(2)3)18(23)24)16(21)10-5-13-14(6-12(10)20)26-8-25-13/h5-7,9,15H,4,8H2,1-3H3,(H,19,22)(H,23,24)/t15-/m0/s1
• InChIKey: ILNIFRXBRZEREE-HNNXBMFYSA-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-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-methylbutanoic acid
• Synonyms: (S)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 162216424
• PubChem CID: 8022634

CALCULATED PROPERTIES

• Acid pKa: 3.3515513
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.42992648
• LogD (pH = 7.4): -1.710592
• Log P: 1.7041231
• Molar Refractivity: 92.1363 cm^3
• Polarizability: 35.098976 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true