(2S)-1-(3-hydroxy-1H-indol-1-yl)-S-(4-methylphenyl)-1-oxopropane-2-sulfonamido

• ChemBase ID: 178758
• Molecular Formular: C18H18N2O4S
• Molecular Mass: 358.41152
• Monoisotopic Mass: 358.09872807
• SMILES: c1ccc2c(c1)c(cn2C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)n1cc(c2c1cccc2)O)C
• InChI: InChI=1S/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(23,24)19-13(2)18(22)20-11-17(21)15-5-3-4-6-16(15)20/h3-11,13,19,21H,1-2H3/t13-/m0/s1
• InChIKey: CPNIGUXPHXNJFL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(3-hydroxy-1H-indol-1-yl)-S-(4-methylphenyl)-1-oxopropane-2-sulfonamido
• IUPAC Traditional name: (2S)-1-(3-hydroxyindol-1-yl)-S-(4-methylphenyl)-1-oxopropane-2-sulfonamido
• Synonyms: (S)-1-[2-[[(4-Methylphenyl)sulfonyl]amino]-1-oxopropyl]-1H-indol-3-ol; N-(Tosyl-L-alanyl)-3-hydroxyindole

Database IDs

• CAS Number: 101506-88-1
• PubChem SID: 164234668
• PubChem CID: 29987523

CALCULATED PROPERTIES

• Acid pKa: 8.083706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.67361
• LogD (pH = 7.4): 2.5946279
• Log P: 2.6747189
• Molar Refractivity: 94.4843 cm^3
• Polarizability: 38.34699 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: Off-White Solid