methyl (2S)-2-{[1-(2-ethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 215834
• Molecular Formular: C26H27N3O4S
• Molecular Mass: 477.57528
• Monoisotopic Mass: 477.17222736
• SMILES: c12c(nc(C(=O)N[C@H](C(=O)OC)CCSC)cc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1nc(c2ccccc2OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H27N3O4S/c1-4-33-22-12-8-6-10-17(22)23-24-18(16-9-5-7-11-19(16)27-24)15-21(28-23)25(30)29-20(13-14-34-3)26(31)32-2/h5-12,15,20,27H,4,13-14H2,1-3H3,(H,29,30)/t20-/m0/s1
• InChIKey: ACIKLDFTEQPWDV-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[1-(2-ethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-{[1-(2-ethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164271744
• PubChem CID: 16406375

CALCULATED PROPERTIES

• Acid pKa: 12.190105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4096613
• LogD (pH = 7.4): 4.409656
• Log P: 4.4096622
• Molar Refractivity: 133.3307 cm^3
• Polarizability: 55.213787 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds