methyl (2S)-2-[(1-benzyl-1H-indol-6-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 223052
• Molecular Formular: C22H24N2O3S
• Molecular Mass: 396.50256
• Monoisotopic Mass: 396.15076364
• SMILES: n1(c2cc(C(=O)N[C@H](C(=O)OC)CCSC)ccc2cc1)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1ccc2c(c1)n(cc2)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O3S/c1-27-22(26)19(11-13-28-2)23-21(25)18-9-8-17-10-12-24(20(17)14-18)15-16-6-4-3-5-7-16/h3-10,12,14,19H,11,13,15H2,1-2H3,(H,23,25)/t19-/m0/s1
• InChIKey: IBGQXFHOMCAGLA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(1-benzyl-1H-indol-6-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[(1-benzylindol-6-yl)formamido]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164278962
• PubChem CID: 45490661

CALCULATED PROPERTIES

• Acid pKa: 14.999866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9385433
• LogD (pH = 7.4): 3.9385433
• Log P: 3.9385433
• Molar Refractivity: 113.0652 cm^3
• Polarizability: 44.600864 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds