Boc-L-aspartic acid beta-methyl ester dicyclohexylammonium salt - ≥95% , CAS No.135941-84-3

CAS: 135941-84-3 Cat. No.: B181291 Molecular Weight: 428.6 PubChem CID: 53229907

GRADE & PURITY ≥95%

Synonyms

Boc-asp(ome)-oh dcha | Dicyclohexylamine(S)-2-((tert-butoxycarbonyl)amino)-4-methoxy-4-oxobutanoate | D82566 | AKOS016000571 | Boc-L-aspartic acid 4-Methyl ester dicyclohexylaMMoniuM salt | Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)-amino)-4-methoxy-4

Storage

Room temperature

Shipped In

Normal

Overview

Application：

Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)-amino)-4-methoxy-4-oxobutanoate is used to prepare isoxazoline glycoprotein IIb/IIIa antagonists. It is also used to synthesize glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase

Specifications

Synonyms

Boc-asp(ome)-oh dcha | Dicyclohexylamine(S)-2-((tert-butoxycarbonyl)amino)-4-methoxy-4-oxobutanoate | D82566 | AKOS016000571 | Boc-L-aspartic acid 4-Methyl ester dicyclohexylaMMoniuM salt | Dicyclohexylamine (S)-2-((tert-butoxycarbonyl)-amino)-4-methoxy-4

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201552
• Canonical Smiles: CC(C)(C)OC(=O)NC(CC(=O)OC)C(=O)O.C1CCC(CC1)NC2CCCCC2
• IUPAC Name: N-cyclohexylcyclohexanamine;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
• InChIKey: VAZLUTJIPMHAQN-ZCMDIHMWSA-N
• INCHI: 1S/C12H23N.C10H17NO6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h11-13H,1-10H2;6H,5H2,1-4H3,(H,11,15)(H,13,14)/t;6-/m.0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)OC)C(=O)O.C1CCC(CC1)NC2CCCCC2
• PubChem CID: 53229907
• Molecular Weight: 428.6

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 methyl esters Cyclohexylamines Branched fatty acids Dicarboxylic acids and derivatives Methyl esters Carbamate esters Dialkylamines Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Aspartic acid or derivatives - Branched fatty acid - Cyclohexylamine - Fatty acid ester - Fatty acid methyl ester - Dicarboxylic acid or derivatives - Fatty acyl - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - 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: 428.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 428.289 Da
• Monoisotopic Mass: 428.289 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 422.000
• 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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