Boc-Ile-OSU - ≥98%(HPLC) , CAS No.3392-08-3

CAS: 3392-08-3 Cat. No.: B133807 Formula: C₁₅H₂₄N₂O₆ Molecular Weight: 328.36 Beilstein Registry Number: 1552969 EC Number: 222-231-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

Boc-Ile-OSu|3392-08-3|Boc-L-isoleucine N-hydroxysuccinimide ester|Boc-L-isoleucine hydroxysuccinimide ester|(2,5-dioxopyrrolidin-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate|MFCD00022585|NSC334339|SCHEMBL4969025|FATJLEZSGFVHQ

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Boc-Ile-OSu | 3392-08-3 | Boc-L-isoleucine N-hydroxysuccinimide ester | Boc-L-isoleucine hydroxysuccinimide ester | (2,5-dioxopyrrolidin-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate | MFCD00022585 | NSC334339 | SCHEMBL4969025 | FATJLEZSGFVHQ

Specifications & Purity

≥98%(HPLC)

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%(HPLC)

Names and Identifiers

Pubchem Sid

528763611

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528763611

Canonical Smiles

CCC(C)C(C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C

IUPAC Name

(2,5-dioxopyrrolidin-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

InChIKey

FATJLEZSGFVHQA-CABZTGNLSA-N

INCHI

1S/C15H24N2O6/c1-6-9(2)12(16-14(21)22-15(3,4)5)13(20)23-17-10(18)7-8-11(17)19/h9,12H,6-8H2,1-5H3,(H,16,21)/t9-,12-/m0/s1

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C

Molecular Weight

328.36

Beilstein

1552969

Reaxy-Rn

14128168

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14128168&ln=

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 Isoleucine 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: Isoleucine and derivatives
• Alternative Parents: Pyrrolidine-2-ones Dicarboximides Carbamate esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Isoleucine or derivatives - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Carbamic acid ester - Lactam - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Molecular Weight: 328.360 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 328.163 Da
• Monoisotopic Mass: 328.163 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 481.000
• 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