(4S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 60011
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: N1[C@@H](C(=O)O)CSC1c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1SC[C@@H](N1)C(=O)O
• InChI: InChI=1S/C11H13NO4S/c1-16-9-4-6(2-3-8(9)13)10-12-7(5-17-10)11(14)15/h2-4,7,10,12-13H,5H2,1H3,(H,14,15)/t7-,10?/m1/s1
• InChIKey: JWNFSTNMEBJXKG-PVSHWOEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4S)-2-(4-Hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD18064677
• PubChem SID: 162025752
• PubChem CID: 51342252

CALCULATED PROPERTIES

• Acid pKa: 2.4918807
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0677812
• LogD (pH = 7.4): -1.7628115
• Log P: -1.0464253
• Molar Refractivity: 63.7155 cm^3
• Polarizability: 25.24431 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false