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

• ChemBase ID: 217437
• Molecular Formular: C26H29N3O6S
• Molecular Mass: 511.58996
• Monoisotopic Mass: 511.17770666
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1ccc(cc1)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCCc1ccc(cc1)O)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C26H29N3O6S/c1-3-29-14-19(24(31)18-12-22-23(13-21(18)29)35-15-34-22)25(32)28-20(9-11-36-2)26(33)27-10-8-16-4-6-17(30)7-5-16/h4-7,12-14,20,30H,3,8-11,15H2,1-2H3,(H,27,33)(H,28,32)/t20-/m0/s1
• InChIKey: NUCUFXJQMPVBSL-FQEVSTJZSA-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)-N-[2-(4-hydroxyphenyl)ethyl]-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(4-hydroxyphenyl)ethyl]-4-(methylsulfanyl)butanamide

Database IDs

• PubChem SID: 164273347
• PubChem CID: 16407473

CALCULATED PROPERTIES

• Acid pKa: 9.503118
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.594315
• LogD (pH = 7.4): 2.5909681
• Log P: 2.5943587
• Molar Refractivity: 138.2968 cm^3
• Polarizability: 52.667683 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds