methyl (2S)-2-[2-(7-methoxy-1H-indol-1-yl)acetamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 222461
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: n1(ccc2c1c(OC)ccc2)CC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cn1ccc2c1c(OC)ccc2
• InChI: InChI=1S/C17H22N2O4S/c1-22-14-6-4-5-12-7-9-19(16(12)14)11-15(20)18-13(8-10-24-3)17(21)23-2/h4-7,9,13H,8,10-11H2,1-3H3,(H,18,20)/t13-/m0/s1
• InChIKey: QOMWKIDXUJSLJO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(7-methoxy-1H-indol-1-yl)acetamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(7-methoxyindol-1-yl)acetamido]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164278371
• PubChem CID: 39378118

CALCULATED PROPERTIES

• Acid pKa: 12.320621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8767993
• LogD (pH = 7.4): 1.8767947
• Log P: 1.8767993
• Molar Refractivity: 93.7442 cm^3
• Polarizability: 37.817417 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds