(4R)-2-(2-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 122693
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: C1(N[C@H](C(=O)O)CS1)c1c(ccc(c1)OC)O
• Canonical SMILES: COc1cc(C2N[C@@H](CS2)C(=O)O)c(cc1)O
• InChI: InChI=1S/C11H13NO4S/c1-16-6-2-3-9(13)7(4-6)10-12-8(5-17-10)11(14)15/h2-4,8,10,12-13H,5H2,1H3,(H,14,15)/t8-,10?/m0/s1
• InChIKey: XVSYUPSWEVHGMV-PEHGTWAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-(2-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-2-(2-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4R)-2-(2-hydroxy-5-methoxyphenyl)thiazolidine-4-carboxylic acid

Database IDs

• PubChem SID: 162217046
• PubChem CID: 17571639

CALCULATED PROPERTIES

• Acid pKa: 2.4746554
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1259164
• LogD (pH = 7.4): -1.5472904
• Log P: -1.119562
• Molar Refractivity: 63.7155 cm^3
• Polarizability: 25.242315 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-4995

Isomers