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

• ChemBase ID: 39119
• Molecular Formular: C11H19NO4S
• Molecular Mass: 261.33786
• Monoisotopic Mass: 261.10347909
• SMILES: S1C(N([C@H](C1)C(=O)O)C(=O)OC(C)(C)C)CC
• Canonical SMILES: CCC1SC[C@@H](N1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H19NO4S/c1-5-8-12(7(6-17-8)9(13)14)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8?/m1/s1
• InChIKey: UHWNNHHUVFQVHF-GVHYBUMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682322
• PubChem SID: 161002426
• PubChem CID: 45934217

CALCULATED PROPERTIES

• Acid pKa: 3.9536858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4355715
• LogD (pH = 7.4): -1.1954627
• Log P: 1.9895664
• Molar Refractivity: 65.0369 cm^3
• Polarizability: 25.827444 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