2-{4-[(tert-butoxy)carbonyl]thiomorpholin-3-yl}acetic acid

• ChemBase ID: 285277
• Molecular Formular: C11H19NO4S
• Molecular Mass: 261.33786
• Monoisotopic Mass: 261.10347909
• SMILES: C(=O)(N1C(CC(=O)O)CSCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC1CSCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-4-5-17-7-8(12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: JQLPQAFGOHVEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]thiomorpholin-3-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)thiomorpholin-3-yl]acetic acid
• Synonyms: 2-{4-[(tert-butoxy)carbonyl]thiomorpholin-3-yl}acetic acid

Database IDs

• MDL Number: MFCD21770303
• PubChem SID: 180670808
• PubChem CID: 22487626

CALCULATED PROPERTIES

• Acid pKa: 4.438447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13001564
• LogD (pH = 7.4): -1.6318337
• Log P: 1.2262365
• Molar Refractivity: 65.5028 cm^3
• Polarizability: 25.821764 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.116

Product Information

• Purity: 95%