Boc-L-cysteic acid - ≥97% , CAS No.277316-57-1

CAS: 277316-57-1 Cat. No.: B1003015 Fórmula: C₈H₁₅NO₇S Peso molecular: 269.28 PubChem CID: 12508765

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CC(C)(C)OC(=O)NC(CS(=O)(=O)O)C(=O)O

IUPAC Name

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoic acid

InChIKey

OBDTYOCDTWYTGV-YFKPBYRVSA-N

INCHI

1S/C8H15NO7S/c1-8(2,3)16-7(12)9-5(6(10)11)4-17(13,14)15/h5H,4H2,1-3H3,(H,9,12)(H,10,11)(H,13,14,15)/t5-/m0/s1

SMILES isoméricas

CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O

PubChem CID

12508765

Peso molecular

269.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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: Sulfonyls Organosulfonic acids Carbamate esters Alkanesulfonic acids Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carbamic acid ester - Alkanesulfonic acid - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 269.270 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 269.057 Da
• Monoisotopic Mass: 269.057 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 389.000
• 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