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

• ChemBase ID: 215878
• Molecular Formular: C24H23N3O3S
• Molecular Mass: 433.52272
• Monoisotopic Mass: 433.14601261
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H23N3O3S/c1-30-24(29)19(12-13-31-2)27-23(28)20-14-17-16-10-6-7-11-18(16)25-22(17)21(26-20)15-8-4-3-5-9-15/h3-11,14,19,25H,12-13H2,1-2H3,(H,27,28)/t19-/m0/s1
• InChIKey: PTXBMYUIDWLKGN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271788
• PubChem CID: 16406402

CALCULATED PROPERTIES

• Acid pKa: 12.368814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2105207
• LogD (pH = 7.4): 4.2105217
• Log P: 4.2105255
• Molar Refractivity: 122.1189 cm^3
• Polarizability: 50.875965 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds