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

• ChemBase ID: 122073
• Molecular Formular: C19H22N2O6
• Molecular Mass: 374.38778
• Monoisotopic Mass: 374.14778643
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)O)CC(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C19H22N2O6/c1-4-21-8-12(18(23)20-13(19(24)25)5-10(2)3)17(22)11-6-15-16(7-14(11)21)27-9-26-15/h6-8,10,13H,4-5,9H2,1-3H3,(H,20,23)(H,24,25)/t13-/m0/s1
• InChIKey: QSLIMKYPQSBREK-ZDUSSCGKSA-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-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-4-methylpentanoic acid
• Synonyms: (S)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)-4-methylpentanoic acid

Database IDs

• PubChem SID: 162216426
• PubChem CID: 8022638

CALCULATED PROPERTIES

• Acid pKa: 3.423673
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.0057210918
• LogD (pH = 7.4): -1.3260982
• Log P: 2.070738
• Molar Refractivity: 96.8143 cm^3
• Polarizability: 36.92629 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