N-tert-Butoxycarbonyl-D-alloisoleucine - ≥98% , CAS No.55780-90-0

CAS: 55780-90-0 Cat. No.: B185205 Summenformel: C₁₁H₂₁NO₄ Molekulargewicht: 231.29

GRADE & PURITY ≥98%

Synonyms

A846490 | EINECS 236-074-8 | Isoleucine, N-carboxy-, N-tert-butyl ester, L- | AM81863 | AS-49220 | (2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid | boc-D-allo-ile-oh, AldrichCPR | QJCNLJWUIOIMMF-JGVFFNPUSA-N | N-tert-Butoxycarbonyl-D-allo

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyme

A846490 | EINECS 236-074-8 | Isoleucine, N-carboxy-, N-tert-butyl ester, L- | AM81863 | AS-49220 | (2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid | boc-D-allo-ile-oh, AldrichCPR | QJCNLJWUIOIMMF-JGVFFNPUSA-N | N-tert-Butoxycarbonyl-D-allo

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CCC(C)C(C(=O)O)NC(=O)OC(C)(C)C

IUPAC Name

(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

InChIKey

QJCNLJWUIOIMMF-JGVFFNPUSA-N

INCHI

1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1

Isomere SMILES

CC[C@H](C)[C@H](C(=O)O)NC(=O)OC(C)(C)C

Molekulargewicht

231.29

Reaxy-Rn

1108050

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1108050&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Isoleucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Isoleucine and derivatives
• Alternative Parents: Methyl-branched fatty acids Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isoleucine or derivatives - Branched fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 66-67 °C
• Molekulargewicht: 231.290 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 231.147 Da
• Monoisotopic Mass: 231.147 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1