Boc-Asp(OAll)-OH - ≥98% , CAS No.132286-77-2

CAS: 132286-77-2 Cat. No.: B166964 Formule: C₁₂H₁₉NO₆ Poids moléculaire: 273.28 Numéro CE: 959-955-5

GRADE & PURITY ≥98%

Synonyms

(S)-4-(Allyloxy)-2-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid | (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid | N-alpha-t-Butyloxycarbonyl-L-aspartic acid beta-allyl ester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

(S)-4-(Allyloxy)-2-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid | (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid | N-alpha-t-Butyloxycarbonyl-L-aspartic acid beta-allyl ester

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488198737

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198737

Sourires canoniques

CC(C)(C)OC(=O)NC(CC(=O)OCC=C)C(=O)O

IUPAC Name

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid

InChIKey

WZMNSEVEWIDHND-QMMMGPOBSA-N

INCHI

1S/C12H19NO6/c1-5-6-18-9(14)7-8(10(15)16)13-11(17)19-12(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,17)(H,15,16)/t8-/m0/s1

Isomères SMILES

CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC=C)C(=O)O

WGK Allemagne

3

Poids moléculaire

273.28

Reaxy-Rn

8987080

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8987080&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Aspartic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Aspartic acid and derivatives
• Alternative Parents: Fatty acid esters Branched fatty acids Dicarboxylic acids and derivatives Carbamate esters Carboxylic acid esters Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Aspartic acid or derivatives - Branched fatty acid - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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

Propriétés chimiques et physiques

• Poids moléculaire: 273.280 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 273.121 Da
• Monoisotopic Mass: 273.121 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 358.000
• 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