(S)-(-)-1-Boc-2-tert-butyl-3-methyl-4-imidazolidinone - ≥98% , CAS No.119838-38-9

CAS: 119838-38-9 Cat. No.: I166384 Molecular Weight: 256.34

GRADE & PURITY ≥98%

Synonyms

J-004208 | (2S)-2-(1,1-Dimethylethyl)-3-methyl-4-oxo-1-imidazolidinecarboxylic Acid 1,1-Dimethylethyl Ester | HJJLVATZPPJBNG-JTQLQIEISA-N | (2S)-2-tert-butyl-3-methyl-4-oxo-1-imidazolidinecarboxylic acid tert-butyl ester | 1-Imidazolidinecarboxylicacid,2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-004208 | (2S)-2-(1, 1-Dimethylethyl)-3-methyl-4-oxo-1-imidazolidinecarboxylic Acid 1, 1-Dimethylethyl Ester | HJJLVATZPPJBNG-JTQLQIEISA-N | (2S)-2-tert-butyl-3-methyl-4-oxo-1-imidazolidinecarboxylic acid tert-butyl ester | 1-Imidazolidinecarboxylicacid, 2-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191085
• Canonical Smiles: CC(C)(C)C1N(C(=O)CN1C(=O)OC(C)(C)C)C
• IUPAC Name: tert-butyl (2S)-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
• InChIKey: HJJLVATZPPJBNG-JTQLQIEISA-N
• INCHI: 1S/C13H24N2O3/c1-12(2,3)10-14(7)9(16)8-15(10)11(17)18-13(4,5)6/h10H,8H2,1-7H3/t10-/m0/s1
• Isomeric SMILES: CC(C)(C)[C@H]1N(C(=O)CN1C(=O)OC(C)(C)C)C
• WGK Germany: 3
• Molecular Weight: 256.34
• Reaxy-Rn: 4907142
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4907142&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Imidazolidinones Tertiary carboxylic acid amides Carbamate esters Organic carbonic acids and derivatives Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Imidazolidinone - Imidazolidine - Tertiary carboxylic acid amide - Carbamic acid ester - Carboxamide group - Lactam - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Specific Rotation[α]: [α]25/D -14°, c = 1 in methylene chloride
• Melt Point(°C): 67-69°C
• Molecular Weight: 256.339 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 256.179 Da
• Monoisotopic Mass: 256.179 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 352.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1