(4S)-3-[(tert-butoxy)carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 39121
• Molecular Formular: C15H19NO4S
• Molecular Mass: 309.38066
• Monoisotopic Mass: 309.10347909
• SMILES: S1C(N([C@H](C1)C(=O)O)C(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1[C@H](CSC1c1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4S/c1-15(2,3)20-14(19)16-11(13(17)18)9-21-12(16)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,18)/t11-,12?/m1/s1
• InChIKey: QTGJLLUGEPDNFX-JHJMLUEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[(tert-butoxy)carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-3-(tert-butoxycarbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: Boc-(4S,2RS)-2-phenylthiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02682338
• PubChem SID: 161002428
• PubChem CID: 45934219

CALCULATED PROPERTIES

• Acid pKa: 3.876108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4346788
• LogD (pH = 7.4): -0.16236016
• Log P: 3.0634108
• Molar Refractivity: 80.2665 cm^3
• Polarizability: 31.685173 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