2-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)amino]-3-phenylpropanoic acid

• ChemBase ID: 231466
• Molecular Formular: C16H14N2O4S
• Molecular Mass: 330.35836
• Monoisotopic Mass: 330.06742794
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NC1=NS(=O)(=O)c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C16H14N2O4S/c19-16(20)13(10-11-6-2-1-3-7-11)17-15-12-8-4-5-9-14(12)23(21,22)18-15/h1-9,13H,10H2,(H,17,18)(H,19,20)
• InChIKey: AMRKHPQZDARWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]-3-phenylpropanoic acid
• Synonyms: 2-(1,1-Dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-ylamino)-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD03970832
• PubChem SID: 164287376
• PubChem CID: 3749367

CALCULATED PROPERTIES

• Acid pKa: 3.3407884
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14595383
• LogD (pH = 7.4): -1.3810917
• Log P: 1.7732573
• Molar Refractivity: 84.3456 cm^3
• Polarizability: 33.092216 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.425

Product Information

• Purity: 95%