methyl (2S)-4-(methylsulfanyl)-2-{[4-(1H-pyrrol-1-yl)phenyl]formamido}butanoate

• ChemBase ID: 222113
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)c1ccc(n2cccc2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ccc(cc1)n1cccc1)CCSC
• InChI: InChI=1S/C17H20N2O3S/c1-22-17(21)15(9-12-23-2)18-16(20)13-5-7-14(8-6-13)19-10-3-4-11-19/h3-8,10-11,15H,9,12H2,1-2H3,(H,18,20)/t15-/m0/s1
• InChIKey: WROHEMMCXMFZDN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[4-(1H-pyrrol-1-yl)phenyl]formamido}butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-{[4-(pyrrol-1-yl)phenyl]formamido}butanoate

Database IDs

• PubChem SID: 164278023
• PubChem CID: 26783740

CALCULATED PROPERTIES

• Acid pKa: 15.608904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0951998
• LogD (pH = 7.4): 2.0952
• Log P: 2.0952
• Molar Refractivity: 102.2218 cm^3
• Polarizability: 36.01373 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