2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 10974
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: C1C(CS(=O)(=O)C1)NC(Cc1ccc(cc1)O)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H17NO5S/c15-11-3-1-9(2-4-11)7-12(13(16)17)14-10-5-6-20(18,19)8-10/h1-4,10,12,14-15H,5-8H2,(H,16,17)
• InChIKey: NRTCSAGSLQALNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: 2-(1,1-Dioxotetrahydro-1lambda*6*-thiophen-3-yl-amino)-3-(4-hydroxyphenyl)propionic acid

Database IDs

• CAS Number: 415919-39-0
• MDL Number: MFCD00424270
• PubChem SID: 160974281
• PubChem CID: 2772261

CALCULATED PROPERTIES

• Acid pKa: 1.2371217
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4844456
• LogD (pH = 7.4): -2.4976737
• Log P: -2.4843714
• Molar Refractivity: 72.4228 cm^3
• Polarizability: 29.387207 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false