N-Cbz-L-Glutamic acid alpha-methyl ester dicyclohexyl ammonium salt - ≥97% , CAS No.5672-82-2

CAS: 5672-82-2 Cat. No.: N1010482 Molecular Weight: 476.614 PubChem CID: 71742446

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C(CCC(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
• IUPAC Name: N-cyclohexylcyclohexanamine;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
• InChIKey: BRRFRNXPAYUOHB-MERQFXBCSA-N
• INCHI: 1S/C14H17NO6.C12H23N/c1-20-13(18)11(7-8-12(16)17)15-14(19)21-9-10-5-3-2-4-6-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,17);11-13H,1-10H2/t11-;/m0./s1
• Isomeric SMILES: COC(=O)[C@H](CCC(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
• PubChem CID: 71742446
• Molecular Weight: 476.614

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 Glutamic acid 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 - Alpha amino acids and derivatives
• Direct Parent: Glutamic acid and derivatives
• Alternative Parents: Alpha amino acid esters Benzyloxycarbonyls Fatty acid esters Cyclohexylamines Dicarboxylic acids and derivatives Quaternary ammonium salts Methyl esters Carbamate esters Carboxylic acid salts Dialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Not available
• Substituents: Glutamic acid or derivatives - Alpha-amino acid ester - Benzyloxycarbonyl - Cyclohexylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Methyl ester - Carbamic acid ester - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid salt - Secondary aliphatic amine - Carboxylic acid - Hydrocarbon derivative - Amine - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 476.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 476.289 Da
• Monoisotopic Mass: 476.289 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 481.000
• 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: 2

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