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

• ChemBase ID: 122675
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: c1(C2N[C@H](C(=O)O)CS2)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1N[C@@H](CS1)C(=O)O)OC
• InChI: InChI=1S/C13H17NO5S/c1-17-9-5-11(19-3)10(18-2)4-7(9)12-14-8(6-20-12)13(15)16/h4-5,8,12,14H,6H2,1-3H3,(H,15,16)/t8-,12?/m0/s1
• InChIKey: AHSDXQPOASYLGD-KBPLZSHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217028
• PubChem CID: 17571625

CALCULATED PROPERTIES

• Acid pKa: 2.3273447
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0442172
• LogD (pH = 7.4): -2.0039947
• Log P: -0.932419
• Molar Refractivity: 74.661 cm^3
• Polarizability: 29.689066 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true