Fmoc-Asp(OtBu)-OSu - ≥95% , CAS No.78553-23-8

CAS: 78553-23-8 Cat. No.: F186621 Molecular Weight: 508.5 PubChem CID: 10885692

GRADE & PURITY ≥95%

Synonyms

(S)-4-tert-Butyl 1-(2,5-dioxopyrrolidin-1-yl) 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)succinate | DTXSID20447059 | Fmoc-L-Asp(OtBu)-OSu | fmoc-asp(obut)-osu | 1-tert-butyl 2,5-dioxopyrrolidin-1-yl (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)but

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(S)-4-tert-Butyl 1-(2, 5-dioxopyrrolidin-1-yl) 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)succinate | DTXSID20447059 | Fmoc-L-Asp(OtBu)-OSu | fmoc-asp(obut)-osu | 1-tert-butyl 2, 5-dioxopyrrolidin-1-yl (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)but

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CC(C(=O)ON1C(=O)CCC1=O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• IUPAC Name: 4-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
• InChIKey: OCCFRTKCROFJLW-NRFANRHFSA-N
• INCHI: 1S/C27H28N2O8/c1-27(2,3)36-24(32)14-21(25(33)37-29-22(30)12-13-23(29)31)28-26(34)35-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,28,34)/t21-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• WGK Germany: 3
• PubChem CID: 10885692
• Molecular Weight: 508.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Fluorenes Fatty acid esters Pyrrolidine-2-ones Dicarboxylic acids and derivatives Dicarboximides Carbamate esters Lactams Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aspartic acid or derivatives - Fluorene - Fatty acid ester - Dicarboxylic acid or derivatives - Pyrrolidone - 2-pyrrolidone - Benzenoid - Fatty acyl - Dicarboximide - Carbamic acid ester - Pyrrolidine - Carboxylic acid ester - Lactam - Organoheterocyclic compound - Azacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Specific Rotation[α]: [α]20/D −31±1°, c = 1% in DMF
• Melt Point(°C): 128-132 °C
• Molecular Weight: 508.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 508.185 Da
• Monoisotopic Mass: 508.185 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 875.000
• 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

References

1. Chuqing Liu, Guiju Xu, Baoyu Li, Xiaoli Wang, Jin-Ming Lin, Ru-Song Zhao.  (2022)  Three-dimensional hydroxylated covalent organic frameworks for solid phase extraction of glucocorticoids in environmental water samples.  ANALYTICA CHIMICA ACTA,      [PMID:36628702] [10.1016/j.aca.2022.340662]

2. Hao Ling, Qiufeng Mao, Sen Liu, Hongxia Gao, Juan Lv, Yu Mao, Zhiwu Liang.  (2021)  Simple and Shortcut Method for Evaluating and Guiding the Removal of Degradation Products, Improving Solvent Performance, and Reducing Regeneration Energy.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.0c05762]

3. Zhi-Xin Li, Xian-Yong Wei, Guang-Hui Liu, Xing-Long Meng, Zheng Yang, Shuo Niu, Di Zhang, Hua-Shuai Gao, Zhi-Hao Ma, Zhi-Min Zong.  (2019)  Highly selective hydrogenation of furfural and levulinic acid over Ni0.09Zn/NC600 derived from ZIFW-8.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2019.110651]