N-[t-Butoxycarbonyl]-l-cystine methyl ester , CAS No.1173670-56-8

CAS: 1173670-56-8 Cat. No.: N968976 Molecular Weight: 468.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CSSCC(C(=O)OC)NC(=O)OC(C)(C)C)C(=O)OC
• IUPAC Name: methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• InChIKey: YYJNNBRJCNKRNJ-UHFFFAOYSA-N
• INCHI: 1S/C18H32N2O8S2/c1-17(2,3)27-15(23)19-11(13(21)25-7)9-29-30-10-12(14(22)26-8)20-16(24)28-18(4,5)6/h11-12H,9-10H2,1-8H3,(H,19,23)(H,20,24)
• Molecular Weight: 468.600

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
            • Level7 Alpha amino acid esters

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Cysteine and derivatives Dicarboxylic acids and derivatives Methyl esters Carbamate esters Organic carbonic acids and derivatives Dialkyldisulfides Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Cysteine or derivatives - Dicarboxylic acid or derivatives - Carbamic acid ester - Methyl ester - Dialkyldisulfide - Organic disulfide - Carbonic acid derivative - Carboxylic acid ester - Sulfenyl compound - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 468.600 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 15
• Exact Mass: 468.16 Da
• Monoisotopic Mass: 468.16 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1