Boc-L-alaninal - ≥98% , CAS No.79069-50-4

CAS: 79069-50-4 Cat. No.: B139275 分子式: C₈H₁₅NO₃ 分子量: 173.21 EC番号: 848-555-5

GRADE & PURITY ≥98%

Synonyms

AI3-62351 | Boc-L-alanine Merrifield resin Mesh Size 100-200 Substitution 0.8 meq/g 1% DVB | tert-butyl (1S)-1-methyl-2-oxoethylcarbamate | N-tert-Butoxycarbonyl-L-alaninal | (S)-t-butyl 1-oxopropan-2-yl carbamate | Boc-L-alanine aldehyde | EN300-156991 |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

同義語

AI3-62351 | Boc-L-alanine Merrifield resin Mesh Size 100-200 Substitution 0.8 meq/g 1% DVB | tert-butyl (1S)-1-methyl-2-oxoethylcarbamate | N-tert-Butoxycarbonyl-L-alaninal | (S)-t-butyl 1-oxopropan-2-yl carbamate | Boc-L-alanine aldehyde | EN300-156991 |

仕様と純度

≥98%

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

504764540

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504764540

カノニカル・スマイル

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

IUPAC Name

tert-butyl N-[(2S)-1-oxopropan-2-yl]carbamate

InChIKey

OEQRZPWMXXJEKU-LURJTMIESA-N

INCHI

1S/C8H15NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h5-6H,1-4H3,(H,9,11)/t6-/m0/s1

異性体SMILES

C[C@@H](C=O)NC(=O)OC(C)(C)C

WGKドイツ

3

分子量

173.21

Reaxy-Rn

3539121

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3539121&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
• 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

関連ターゲット（人間）

CTSK Tchem Cathepsin K (1 Activities)

Discover Target: CTSK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Methanol
• 感度: air sensitive；Moisture sensitive
• 比旋光度［α］: -33° (C=1,MeOH)
• 融点（°C）: 89 °C
• 分子量: 173.210 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 173.105 Da
• Monoisotopic Mass: 173.105 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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