(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(thian-4-yl)propanoate

Base Information

• Chemical Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(thian-4-yl)propanoate
• CAS No.: 494210-67-2
• Molecular Formula: C13H23NO4S
• Molecular Weight: 289.39
• Hs Code.: 29225000
• DSSTox Substance ID: DTXSID80427473
• Wikidata: Q72448472
• Mol file: 494210-67-2.mol

Synonyms:(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(thian-4-yl)propanoate;ZINC02583459;DTXSID80427473

Chemical Property of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(thian-4-yl)propanoate

Chemical Property:

• Vapor Pressure: 9E-10mmHg at 25°C
• Refractive Index: 1.6800 (estimate)
• Boiling Point: 460.9 °C at 760 mmHg
• PKA: 3.94±0.10(Predicted)
• Flash Point: 232.5 °C
• PSA: 100.93000
• Density: 1.1969 (rough estimate)
• LogP: 2.88850
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 288.12695436
• Heavy Atom Count: 19
• Complexity: 316

Purity/Quality:

98%Min ^*data from raw suppliers

2-((tert-Butoxycarbonyl)amino)-3-(tetrahydro-2H-thiopyran-4-yl)propanoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CC1CCSCC1)C(=O)[O-]
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC1CCSCC1)C(=O)[O-]