(4S)-2-ethyl-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 39146
• Molecular Formular: C21H21NO4S
• Molecular Mass: 383.46074
• Monoisotopic Mass: 383.11912916
• SMILES: S1C(N([C@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2)CC
• Canonical SMILES: CCC1SC[C@@H](N1C(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H21NO4S/c1-2-19-22(18(12-27-19)20(23)24)21(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-19H,2,11-12H2,1H3,(H,23,24)/t18-,19?/m1/s1
• InChIKey: VECJPTXHAYWGKO-MRTLOADZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-ethyl-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-ethyl-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
• Synonyms: Fmoc-(4S,2RS)-2-ethylthiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02682323
• PubChem SID: 161002453
• PubChem CID: 45934221

CALCULATED PROPERTIES

• Acid pKa: 3.7459238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3670611
• LogD (pH = 7.4): 0.83511317
• Log P: 4.1214976
• Molar Refractivity: 104.2437 cm^3
• Polarizability: 41.85859 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false