(4S)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 39153
• Molecular Formular: C19H17NO4S
• Molecular Mass: 355.40758
• Monoisotopic Mass: 355.08782903
• SMILES: S1CN([C@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)[C@H]1CSCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H17NO4S/c21-18(22)17-10-25-11-20(17)19(23)24-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/t17-/m1/s1
• InChIKey: HUWNZLPLVVGCMO-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4R)-3-[(9H-Fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolane-4-carboxylic acid 97%; Fmoc-(S)-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00235911; MFCD00235910
• PubChem SID: 161002460
• PubChem CID: 11863590

CALCULATED PROPERTIES

• Acid pKa: 3.6320405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3139472
• LogD (pH = 7.4): -0.15320186
• Log P: 3.1783864
• Molar Refractivity: 95.026 cm^3
• Polarizability: 38.174534 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false