N-Carbobenzoxy-L-isoleucine - ≥98%(HPLC) , CAS No.3160-59-6

CAS: 3160-59-6 Cat. No.: N159605 Peso molecular: 265.31 Beilstein Registry Number: 4189490 Número EC: 221-611-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid | HY-78897 | Nalpha -Benzyloxycarbonyl-L-isoleucine | Q-102759 | SCHEMBL221435 | UPCMLD00WV-81:002 | AKOS015836889 | N-[(Phenylmethoxy)carbonyl]-L-isoleucine | N-alpha-Benzyloxycarbonyl-L-isole

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(2S, 3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid | HY-78897 | Nalpha -Benzyloxycarbonyl-L-isoleucine | Q-102759 | SCHEMBL221435 | UPCMLD00WV-81:002 | AKOS015836889 | N-[(Phenylmethoxy)carbonyl]-L-isoleucine | N-alpha-Benzyloxycarbonyl-L-isole

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504760922
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760922
• Sonrisas canónicas: CCC(C)C(C(=O)O)NC(=O)OCC1=CC=CC=C1
• IUPAC Name: (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
• InChIKey: JSHXJPFZKBRLFU-JQWIXIFHSA-N
• INCHI: 1S/C14H19NO4/c1-3-10(2)12(13(16)17)15-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)(H,16,17)/t10-,12-/m0/s1
• Isómeros SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
• WGK Alemania: 3
• Peso molecular: 265.31
• Beilstein: 4189490
• Reaxy-Rn: 1128662
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1128662&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: Benzyloxycarbonyls 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: Aromatic homomonocyclic compounds
• Substituents: Isoleucine or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Mecanismos de acción

Propiedades químicas y físicas

• Rotación específica [α]: 6.5° (C=6,EtOH)
• Punto de fusión (°C): 52-54°C
• Peso molecular: 265.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 265.131 Da
• Monoisotopic Mass: 265.131 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 300.000
• 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