Boc-Ile-OH - ≥99% , CAS No.13139-16-7

CAS: 13139-16-7 Cat. No.: B102996 Fórmula: C₁₁H₂₁NO₄ Peso molecular: 231.06 Beilstein Registry Number: 1711700 Número EC: 236-074-8

GRADE & PURITY ≥99%

Synonyms

(2S,3S)-2-(tert-butoxycarbonyl-amino)-3-methyl-valeric acid | Boc-Ile | t-butyloxycarbonylisoleucine | (2S,3S)-2-(tert-butoxycarbonylamino)-3-methylpentanoic acid | Boc-DL-Ile-OH | AM20080225 | L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]- | (2S,3S)-2-{

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(2S,3S)-2-(tert-butoxycarbonyl-amino)-3-methyl-valeric acid | Boc-Ile | t-butyloxycarbonylisoleucine | (2S,3S)-2-(tert-butoxycarbonylamino)-3-methylpentanoic acid | Boc-DL-Ile-OH | AM20080225 | L-Isoleucine, N-[(1,1-dimethylethoxy)carbonyl]- | (2S,3S)-2-{

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504760918
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760918
• Sonrisas canónicas: CCC(C)C(C(=O)O)NC(=O)OC(C)(C)C
• IUPAC Name: (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• InChIKey: QJCNLJWUIOIMMF-YUMQZZPRSA-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
• Isómeros SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• WGK Alemania: 3
• Peso molecular: 231.06
• Beilstein: 1711700
• 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
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Isoleucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol. Insoluble in water.
• Rotación específica [α]: 2.7 ° (C=2, AcOH)
• Punto de fusión (°C): 60-69°C
• Peso molecular: 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