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

• ChemBase ID: 122070
• Molecular Formular: C16H16N2O6
• Molecular Mass: 332.30804
• Monoisotopic Mass: 332.10083624
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)O)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C16H16N2O6/c1-3-18-6-10(15(20)17-8(2)16(21)22)14(19)9-4-12-13(5-11(9)18)24-7-23-12/h4-6,8H,3,7H2,1-2H3,(H,17,20)(H,21,22)/t8-/m0/s1
• InChIKey: QVLZAVLZSWYWGD-QMMMGPOBSA-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)propanoic acid
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)propanoic acid
• Synonyms: (S)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)propanoic acid

Database IDs

• PubChem SID: 162216423
• PubChem CID: 5746583

CALCULATED PROPERTIES

• Acid pKa: 3.203247
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4576958
• LogD (pH = 7.4): -2.628258
• Log P: 0.81662786
• Molar Refractivity: 83.1407 cm^3
• Polarizability: 31.449795 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds