Z-Tle-OH (dicyclohexylammonium) salt - ≥98% , CAS No.62965-37-1

CAS: 62965-37-1 Cat. No.: Z346074 Molecular Weight: 446.64 EC Number: 613-119-3 PubChem CID: 16218823

GRADE & PURITY ≥98%

Synonyms

Z-TLE-OH DCHA | Dicyclohexylamine(S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoate | AM808167 | Dicyclohexylamine (S)-2-(((benzyloxy)carbonyl)-amino)-3,3-dimethylbutanoate | Dicyclohexylamine (S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Z-TLE-OH DCHA | Dicyclohexylamine(S)-2-(((benzyloxy)carbonyl)amino)-3, 3-dimethylbutanoate | AM808167 | Dicyclohexylamine (S)-2-(((benzyloxy)carbonyl)-amino)-3, 3-dimethylbutanoate | Dicyclohexylamine (S)-2-(((benzyloxy)carbonyl)amino)-3, 3-dimethylbutanoate

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199325
• Canonical Smiles: CC(C)(C)C(C(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
• IUPAC Name: N-cyclohexylcyclohexanamine;(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoic acid
• InChIKey: ZZVHEFCADXTNTP-RFVHGSKJSA-N
• INCHI: 1S/C14H19NO4.C12H23N/c1-14(2,3)11(12(16)17)15-13(18)19-9-10-7-5-4-6-8-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);11-13H,1-10H2/t11-;/m1./s1
• Isomeric SMILES: CC(C)(C)[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
• PubChem CID: 16218823
• Molecular Weight: 446.64

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 Valine 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: Valine and derivatives
• Alternative Parents: Benzyloxycarbonyls Cyclohexylamines Quaternary ammonium salts Carbamate esters Carboxylic acid salts Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Not available
• Substituents: Valine or derivatives - Benzyloxycarbonyl - Cyclohexylamine - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Carbamic acid ester - Carboxylic acid salt - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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

• Sensitivity: Moisture sensitive
• Specific Rotation[α]: [α]20/D −6.5±1°, c = 1% in methanol
• Melt Point(°C): 163-167°C
• Molecular Weight: 446.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 446.314 Da
• Monoisotopic Mass: 446.314 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 432.000
• 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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