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

• ChemBase ID: 39127
• 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-/m1/s1
• InChIKey: FJWNZTPXVSWUKF-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carboxylic acid; N-Boc-L-thiaproline; Boc-Thz-OH; N-Boc-(R)-(-)-thiazolidine-4-carboxylic acid; Boc-(S)-thiazolidine-4-carboxylic acid; N-Boc-(R)-(-)-噻唑-4-羧酸

Database IDs

• CAS Number: 63091-82-7; 51077-16-8
• MDL Number: MFCD00077002; MFCD00077001
• Beilstein Number: 6686084
• PubChem SID: 161002434
• PubChem CID: 688406

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: ca 133°C dec.
• Optical Rotation: -113 (c=1 in methanol)
• Hydrophobicity(logP): 1.811

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 98%