(2S)-2-(tert-butoxycarbonylamino)but-3-enoic acid - ≥97% , CAS No.91028-39-6

CAS: 91028-39-6 Cat. No.: B635078 Molecular Weight: 201.22 PubChem CID: 10943529

GRADE & PURITY ≥97%

Synonyms

Boc-L-Vinylglycine | MFCD02682487 | (S)-2-((tert-Butoxycarbonyl)amino)but-3-enoicacid | SCHEMBL6291038 | (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid | 3-Butenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (2S)- | BS-49942 | Boc-L-v

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Boc-L-Vinylglycine | MFCD02682487 | (S)-2-((tert-Butoxycarbonyl)amino)but-3-enoicacid | SCHEMBL6291038 | (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid | 3-Butenoic acid, 2-[[(1, 1-dimethylethoxy)carbonyl]amino]-, (2S)- | BS-49942 | Boc-L-v

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(C=C)C(=O)O
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
• InChIKey: BYHZVVBUNVWRGH-LURJTMIESA-N
• INCHI: 1S/C9H15NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h5-6H,1H2,2-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](C=C)C(=O)O
• Alternate CAS: 91028-39-6
• PubChem CID: 10943529
• Molecular Weight: 201.22

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: Branched fatty acids Unsaturated fatty acids Carbamate esters 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 - Branched fatty acid - Unsaturated fatty acid - Fatty acyl - Fatty acid - Carbamic acid ester - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic 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

• Molecular Weight: 201.220 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 201.1 Da
• Monoisotopic Mass: 201.1 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 242.000
• 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