Nα-Boc-L-Asparagine 4-nitrophenyl ester - ≥98%(HPLC) , CAS No.4587-33-1

CAS: 4587-33-1 Cat. No.: B113242 Peso molecular: 353.33 Beilstein Registry Number: 1895460 Número EC: 685-351-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

(S)-4-Nitrophenyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate | HY-W011137 | FD21160 | Q27105953 | C02138 | SCHEMBL7417267 | AS-48980 | MFCD00056109 | CHEBI:3147 | (4-nitrophenyl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(S)-4-Nitrophenyl 4-amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoate | HY-W011137 | FD21160 | Q27105953 | C02138 | SCHEMBL7417267 | AS-48980 | MFCD00056109 | CHEBI:3147 | (4-nitrophenyl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan

Especificaciones y pureza

≥98%(HPLC)

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

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC(CC(=O)N)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• InChIKey: IAPXDJMULQXGDD-NSHDSACASA-N
• INCHI: 1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1
• Isómeros SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• WGK Alemania: 3
• Peso molecular: 353.33
• Beilstein: 1895460
• Reaxy-Rn: 2310615
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2310615&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 Asparagine 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: Asparagine and derivatives
• Alternative Parents: Alpha amino acid esters Phenol esters Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Fatty acid esters Fatty amides Carbamate esters Primary carboxylic acid amides Carboxylic acid esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Asparagine or derivatives - Alpha-amino acid ester - Phenol ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carbamic acid ester - Carboxamide group - Carboxylic acid ester - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Primary carboxylic acid amide - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as asparagine and derivatives. These are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: alpha-amino acid ester - L-asparagine derivative

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

• Solubilidad: Slightly soluble in Methanol
• Sensibilidad: Heat Sensitive
• Rotación específica [α]: -39° (C=2,MeOH)
• Punto de fusión (°C): 146 °C(dec.)
• Peso molecular: 353.330 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 353.122 Da
• Monoisotopic Mass: 353.122 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 516.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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