N-Boc-L-aspartic acid 4-tert-butyl ester dicyclohexylammonium salt - ≥98% , CAS No.1913-12-8

CAS: 1913-12-8 Cat. No.: B116682 Molecular Weight: 470.64 EC Number: 217-626-7 PubChem CID: 13419996

GRADE & PURITY ≥98%

Synonyms

Boc-Asp(OtBu)-OH DCHA | N-alpha-t-Butyloxycarbonyl-L-aspartic acid beta-t-butyl ester dicyclohexylamine | DS-18100 | 4-tert-Butyl hydrogen N-((tert-butoxy)carbonyl)-L-aspartate, compound with dicyclohexylamine (1:1) | AKOS016843140 | -Butyl N-[(tert-butox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Boc-Asp(OtBu)-OH DCHA | N-alpha-t-Butyloxycarbonyl-L-aspartic acid beta-t-butyl ester dicyclohexylamine | DS-18100 | 4-tert-Butyl hydrogen N-((tert-butoxy)carbonyl)-L-aspartate, compound with dicyclohexylamine (1:1) | AKOS016843140 | -Butyl N-[(tert-butox

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767401
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767401
• Canonical Smiles: CC(C)(C)OC(=O)CC(C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC2CCCCC2
• IUPAC Name: N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
• InChIKey: OMYRDWOMNDCKEJ-QRPNPIFTSA-N
• INCHI: 1S/C13H23NO6.C12H23N/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,14,18)(H,16,17);11-13H,1-10H2/t8-;/m0./s1
• Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC2CCCCC2
• WGK Germany: 3
• PubChem CID: 13419996
• Molecular Weight: 470.64

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 Aspartic 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: Aspartic acid and derivatives
• Alternative Parents: Fatty acid esters Cyclohexylamines Branched fatty acids Dicarboxylic acids and derivatives Carbamate esters Carboxylic acid esters Dialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Aspartic acid or derivatives - Branched fatty acid - Cyclohexylamine - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid - Secondary amine - Secondary aliphatic amine - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic 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: 470.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 470.336 Da
• Monoisotopic Mass: 470.336 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 493.000
• 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

XLogP3