H-Ile-OBzl tos - ≥95% , CAS No.16652-75-8

CAS: 16652-75-8 Cat. No.: H181950 Peso molecular: 393.5 PubChem CID: 14074464

GRADE & PURITY ≥95%

Synonyms

Benzyl L-isoleucinate 4-methylbenzenesulfonate | L-Ile-OBzl.TosOH | EINECS 240-701-0 | AKOS015909594 | AKOS015842533 | H-Ile-OBzl.Tos-OH | (2S,3S)-Benzyl2-amino-3-methylpentanoate4-methylbenzenesulfonate | DTXSID50937211 | SCHEMBL1287363 | MFCD00050511 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzyl L-isoleucinate 4-methylbenzenesulfonate | L-Ile-OBzl.TosOH | EINECS 240-701-0 | AKOS015909594 | AKOS015842533 | H-Ile-OBzl.Tos-OH | (2S, 3S)-Benzyl2-amino-3-methylpentanoate4-methylbenzenesulfonate | DTXSID50937211 | SCHEMBL1287363 | MFCD00050511 |

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488198590
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198590
• Sonrisas canónicas: CCC(C)C(C(=O)OCC1=CC=CC=C1)N.CC1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: benzyl (2S,3S)-2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid
• InChIKey: XAWVXTVKSVYPNE-JGAZGGJJSA-N
• INCHI: 1S/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t10-,12-;/m0./s1
• Isómeros SMILES: CC[C@H](C)[C@@H](C(=O)OCC1=CC=CC=C1)N.CC1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 14074464
• Peso molecular: 393.5

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: Alpha amino acid esters p-Methylbenzenesulfonates Tosyl compounds Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Fatty acid esters Sulfonyls Quaternary ammonium salts Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic cations
• Molecular Framework: Not available
• Substituents: Isoleucine or derivatives - Alpha-amino acid ester - P-methylbenzenesulfonate - Benzyloxycarbonyl - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Fatty acid ester - Toluene - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Organic cation - Aromatic homomonocyclic 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

Propiedades químicas y físicas

• Peso molecular: 393.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 393.161 Da
• Monoisotopic Mass: 393.161 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 418.000
• 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: 2

XLogP3