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

• ChemBase ID: 222339
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: n1(ccc2c1cccc2)CC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C16H20N2O3S/c1-21-16(20)13(8-10-22-2)17-15(19)11-18-9-7-12-5-3-4-6-14(12)18/h3-7,9,13H,8,10-11H2,1-2H3,(H,17,19)/t13-/m0/s1
• InChIKey: DGGIFSQXNNTTHD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278249
• PubChem CID: 39377966

CALCULATED PROPERTIES

• Acid pKa: 12.473187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0344706
• LogD (pH = 7.4): 2.0344675
• Log P: 2.0344706
• Molar Refractivity: 87.281 cm^3
• Polarizability: 35.29178 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds