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

CAS: 132286-77-2 Cat. No.: B166964 Summenformel: C₁₂H₁₉NO₆ Molekulargewicht: 273.28 EG-Nummer: 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

Synonyme

(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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488198737

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Aspartic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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