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

• ChemBase ID: 215904
• Molecular Formular: C25H25N3O4S
• Molecular Mass: 463.5487
• Monoisotopic Mass: 463.1565773
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1nc(c2cccc(c2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H25N3O4S/c1-31-16-8-6-7-15(13-16)22-23-18(17-9-4-5-10-19(17)26-23)14-21(27-22)24(29)28-20(11-12-33-3)25(30)32-2/h4-10,13-14,20,26H,11-12H2,1-3H3,(H,28,29)/t20-/m0/s1
• InChIKey: YSPHFCHSGYYINL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271814
• PubChem CID: 16406419

CALCULATED PROPERTIES

• Acid pKa: 12.337169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0528502
• LogD (pH = 7.4): 4.05285
• Log P: 4.0528545
• Molar Refractivity: 128.5821 cm^3
• Polarizability: 53.3642 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds