1H-indol-3-yl (2S)-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 178759
• Molecular Formular: C18H18N2O4S
• Molecular Mass: 358.41152
• Monoisotopic Mass: 358.09872807
• SMILES: c1ccc2c(c1)[nH]cc2OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3/t13-/m0/s1
• InChIKey: CBIVSVOVPJAVRE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-3-yl (2S)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 1H-indol-3-yl (2S)-2-(4-methylbenzenesulfonamido)propanoate
• Synonyms: N-Tosyl-L-alanyloxy)indole; Taloxin; N-Tosyl-L-alanyloxyindole

Database IDs

• CAS Number: 75062-54-3
• PubChem SID: 164234669
• PubChem CID: 14032422

CALCULATED PROPERTIES

• Acid pKa: 10.3624325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2657309
• LogD (pH = 7.4): 3.2653167
• Log P: 3.265736
• Molar Refractivity: 94.3655 cm^3
• Polarizability: 38.43208 Å^3
• Polar Surface Area: 88.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Purple Solid
• Melting Point: 38-39°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere