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

• ChemBase ID: 223495
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: C(=O)(C(=O)N[C@H](C(=O)OC)CCSC)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)C(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H19N3O4S/c1-23-16(22)13(7-9-24-2)19-15(21)14(20)18-12-5-3-4-11-10(12)6-8-17-11/h3-6,8,13,17H,7,9H2,1-2H3,(H,18,20)(H,19,21)/t13-/m0/s1
• InChIKey: ARZNVTVJJTUIPR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279405
• PubChem CID: 49652268

CALCULATED PROPERTIES

• Acid pKa: 10.734289
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5301133
• LogD (pH = 7.4): 1.5299263
• Log P: 1.5301157
• Molar Refractivity: 92.9576 cm^3
• Polarizability: 36.506897 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds