(4R)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 39149
• Molecular Formular: C21H21NO4S
• Molecular Mass: 383.46074
• Monoisotopic Mass: 383.11912916
• SMILES: S1CN([C@@H](C1(C)C)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)[C@H]1N(CSC1(C)C)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4S/c1-21(2)18(19(23)24)22(12-27-21)20(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/t18-/m1/s1
• InChIKey: AHWBFHCBDIMJQV-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: Fmoc-(R)-5,5-dimethylthiazolidine-4-carboxylic acid

Database IDs

• CAS Number: 753030-79-4
• MDL Number: MFCD02682349
• PubChem SID: 161002456
• PubChem CID: 2756118

CALCULATED PROPERTIES

• Acid pKa: 3.7366822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.060524
• LogD (pH = 7.4): 0.53356904
• Log P: 3.8238897
• Molar Refractivity: 104.0274 cm^3
• Polarizability: 41.859493 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false