methyl (2S)-2-{2-[5-(benzyloxy)-1H-indol-1-yl]acetamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 226268
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: n1(c2c(cc1)cc(OCc1ccccc1)cc2)CC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cn1ccc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C23H26N2O4S/c1-28-23(27)20(11-13-30-2)24-22(26)15-25-12-10-18-14-19(8-9-21(18)25)29-16-17-6-4-3-5-7-17/h3-10,12,14,20H,11,13,15-16H2,1-2H3,(H,24,26)/t20-/m0/s1
• InChIKey: DEKMYYBWDNWYPT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[5-(benzyloxy)-1H-indol-1-yl]acetamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[5-(benzyloxy)indol-1-yl]acetamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164282178
• PubChem CID: 71692226

CALCULATED PROPERTIES

• Acid pKa: 12.191687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6012723
• LogD (pH = 7.4): 3.6012661
• Log P: 3.6012726
• Molar Refractivity: 118.3568 cm^3
• Polarizability: 47.401623 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds