BOC-Dap-NE - ≥98% , CAS No.160800-65-7

CAS: 160800-65-7 Cat. No.: B412326 分子式: C₂₃H₃₆N₂O₅ 分子量: 420.5

GRADE & PURITY ≥98%

Synonyms

tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate | 1-Pyrrolidinecarboxylic acid, 2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopro

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

概要

Boc-Dap-NE is an intermediate in the synthesis of Monomethyl auristatin E (HY-15162), which is an inhibitor of tubulin polymerization. Monomethyl auristatin E can be used to synthesize Antibody-Drug Conjugates (ADCs) as ADC Cytotoxin.

Specifications

同義語

tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate | 1-Pyrrolidinecarboxylic acid, 2-[(1R,2R)-3-[[(1R,2S)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopro

仕様と純度

≥98%

生化学的・生理学的メカニズム

BOC-Dap-NE is an active compound.

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

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: 508810332
• カノニカル・スマイル: CC(C(C1CCCN1C(=O)OC(C)(C)C)OC)C(=O)NC(C)C(C2=CC=CC=C2)O
• IUPAC Name: tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
• InChIKey: XJDVGABQIFOWFC-SCQOQHIRSA-N
• INCHI: 1S/C23H36N2O5/c1-15(21(27)24-16(2)19(26)17-11-8-7-9-12-17)20(29-6)18-13-10-14-25(18)22(28)30-23(3,4)5/h7-9,11-12,15-16,18-20,26H,10,13-14H2,1-6H3,(H,24,27)/t15-,16-,18+,19-,20-/m1/s1
• 異性体SMILES: C[C@H]([C@H]([C@@H]1CCCN1C(=O)OC(C)(C)C)OC)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O
• 分子量: 420.5
• Reaxy-Rn: 14333311
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14333311&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Pyrrolidine carboxylic acids Fatty amides Carbamate esters Secondary carboxylic acid amides Secondary alcohols Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Fatty amide - Fatty acyl - Pyrrolidine - Carbamic acid ester - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Aromatic alcohol - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

化学的性質と物理的性質

• 分子量: 420.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 420.262 Da
• Monoisotopic Mass: 420.262 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 570.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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