Fmoc-Asp(OtBu)-OPfp - ≥98% , CAS No.86061-01-0

CAS: 86061-01-0 Cat. No.: F116821 Molecular Weight: 577.5 EC Number: 685-330-9

GRADE & PURITY ≥98%

Synonyms

N-alpha-Fmoc-L-aspartic acid beta-tert-butyl ester pentafluorophenyl ester | (S)-4-tert-butyl 1-perfluorophenyl 2-(((9H-fluoren-9-yl)methoxy)carbonylamino)succinate | O4-tert-butyl O1-(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)bu

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N-alpha-Fmoc-L-aspartic acid beta-tert-butyl ester pentafluorophenyl ester | (S)-4-tert-butyl 1-perfluorophenyl 2-(((9H-fluoren-9-yl)methoxy)carbonylamino)succinate | O4-tert-butyl O1-(2, 3, 4, 5, 6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)bu

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CC(C(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• IUPAC Name: 4-O-tert-butyl 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
• InChIKey: DWYWJUBBXKYAMY-IBGZPJMESA-N
• INCHI: 1S/C29H24F5NO6/c1-29(2,3)41-20(36)12-19(27(37)40-26-24(33)22(31)21(30)23(32)25(26)34)35-28(38)39-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,35,38)/t19-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H](C(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• WGK Germany: 3
• Molecular Weight: 577.5
• Reaxy-Rn: 48463542
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48463542&ln=

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: Alpha amino acid esters Fluorenes Phenol esters Phenoxy compounds Fatty acid esters Fluorobenzenes Aryl fluorides Dicarboxylic acids and derivatives Carbamate esters Carboxylic acid esters Organic oxides Organopnictogen compounds Carbonyl compounds Organofluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Aspartic acid or derivatives - Alpha-amino acid ester - Fluorene - Phenol ester - Phenoxy compound - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Carbamic acid ester - Carboxylic acid ester - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homopolycyclic 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

• Molecular Weight: 577.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 11
• Exact Mass: 577.152 Da
• Monoisotopic Mass: 577.152 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 911.000
• 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