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

• ChemBase ID: 122782
• Molecular Formular: C18H20N2O6S
• Molecular Mass: 392.4262
• Monoisotopic Mass: 392.10420737
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C18H20N2O6S/c1-3-20-8-11(17(22)19-12(18(23)24)4-5-27-2)16(21)10-6-14-15(7-13(10)20)26-9-25-14/h6-8,12H,3-5,9H2,1-2H3,(H,19,22)(H,23,24)/t12-/m0/s1
• InChIKey: CDEPUFCWFZWFNW-LBPRGKRZSA-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)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: (S)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)-4-(methylthio)butanoic acid

Database IDs

• PubChem SID: 162217135
• PubChem CID: 8022640

CALCULATED PROPERTIES

• Acid pKa: 3.3511035
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.66631097
• LogD (pH = 7.4): -1.9467363
• Log P: 1.4680562
• Molar Refractivity: 100.2294 cm^3
• Polarizability: 38.16322 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds