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

CAS: 160800-65-7 Cat. No.: B412326 분자식: C₂₃H₃₆N₂O₅ 분자량: 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

개요

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

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

BOC-Dap-NE is an active compound.

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 508810332
• 정식 스마일: 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
• 이성체 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
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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