3-{[(tert-butoxy)carbonyl]amino}-3-(thian-4-yl)propanoic acid

• ChemBase ID: 812206
• Molecular Formular: C13H23NO4S
• Molecular Mass: 289.39102
• Monoisotopic Mass: 289.13477922
• SMILES: C(=O)(CC(C1CCSCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CCSCC1)CC(=O)O
• InChI: InChI=1S/C13H23NO4S/c1-13(2,3)18-12(17)14-10(8-11(15)16)9-4-6-19-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: WTTRKNKTPDMTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(thian-4-yl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(thian-4-yl)propanoic acid
• Synonyms: 3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(TETRAHYDRO-2H-THIOPYRAN-4-YL)PROPANOIC ACID; 2-N-BOC-AMINO-3-(4-TETRAHYDROTHIOPYRANYL)PROPIONIC ACID

Database IDs

• CAS Number: 494210-67-2

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.8087888
• Log P: 1.9546626
• Molar Refractivity: 74.5171 cm^3
• Polarizability: 29.477547 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.5556483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9646818

PROPERTIES

Product Information

• Purity: 98%