(2S)-2-amino-3-(1-hydroperoxy-1H-indol-3-yl)propan-1-ol

• ChemBase ID: 6242
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N[C@@H](Cc1cn(c2c1cccc2)OO)CO
• Canonical SMILES: OC[C@H](Cc1cn(c2c1cccc2)OO)N
• InChI: InChI=1S/C11H14N2O3/c12-9(7-14)5-8-6-13(16-15)11-4-2-1-3-10(8)11/h1-4,6,9,14-15H,5,7,12H2/t9-/m0/s1
• InChIKey: WLTOGJLLRPHRCR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1-hydroperoxy-1H-indol-3-yl)propan-1-ol
• IUPAC Traditional name: (2S)-2-amino-3-(1-hydroperoxyindol-3-yl)propan-1-ol
• Synonyms: 2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-YL)PROPAN-1-OL

Database IDs

• PubChem SID: 160969667; 99445109
• PubChem CID: 46937167

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.404825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6320589
• LogD (pH = 7.4): -1.5547371
• Log P: 0.33490038
• Molar Refractivity: 60.8609 cm^3
• Polarizability: 24.417007 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.43
• LOG S: -1.95
• Solubility (Water): 2.51e+00 g/l

DETAILS

DrugBank - DB08638

Drug information: experimental