(4R)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 39124
• Molecular Formular: C9H15NO4S
• Molecular Mass: 233.2847
• Monoisotopic Mass: 233.07217897
• SMILES: S1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CSC[C@H]1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO4S/c1-9(2,3)14-8(13)10-5-15-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
• InChIKey: FJWNZTPXVSWUKF-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (-)-(R)-Boc-4-thiazolidinecarboxylic acid; (-)-Boc-L-thiaproline; Boc-4-Thio-Pro-OH; Boc-Thi-OH; (-)-Boc-L-thioproline; (4R)-3-(tert-Butoxycarbonyl)-1,3-thiazolane-4-carboxylic acid 97%; Boc-(R)-thiazolidine-4-carboxylic acid; (4R)-3-(tert-butoxycarbonyl)-1,3-thiazolane-4-carboxylic acid; (-)-(R)-Boc-4-噻唑烷羧酸; (-)-Boc-L-硫代脯氨酸

Database IDs

• CAS Number: 51077-16-8
• MDL Number: MFCD01569307; MFCD00077002
• Beilstein Number: 4254605
• PubChem SID: 161002431; 24890160
• PubChem CID: 688405

CALCULATED PROPERTIES

• Acid pKa: 3.8103669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6457279
• LogD (pH = 7.4): -2.2111354
• Log P: 1.0464555
• Molar Refractivity: 55.8192 cm^3
• Polarizability: 22.179314 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C
• Optical Rotation: [α]20/D -115±3°, c = 1% in methanol

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC); 97%
• Grade: for peptide synthesis; puriss. p.a.
• Empirical Formula (Hill Notation): C9H15NO4S

DETAILS

Sigma Aldrich - 95471

Packaging
5 g in poly bottle