methyl (2S)-4-(methylsulfanyl)-2-{[3-(1H-pyrrol-1-yl)phenyl]formamido}butanoate

• ChemBase ID: 222296
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)c1cc(n2cccc2)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C17H20N2O3S/c1-22-17(21)15(8-11-23-2)18-16(20)13-6-5-7-14(12-13)19-9-3-4-10-19/h3-7,9-10,12,15H,8,11H2,1-2H3,(H,18,20)/t15-/m0/s1
• InChIKey: KREJLXSJRYRZGN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[3-(1H-pyrrol-1-yl)phenyl]formamido}butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-{[3-(pyrrol-1-yl)phenyl]formamido}butanoate

Database IDs

• PubChem SID: 164278206
• PubChem CID: 39377907

CALCULATED PROPERTIES

• Acid pKa: 15.31107
• 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: 36.014175 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