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Fmoc-N-Me-Thr(tBu)-OH

PubChem CID
7010372
Structure
Fmoc-N-Me-Thr(tBu)-OH_small.png
Fmoc-N-Me-Thr(tBu)-OH_3D_Structure.png
Molecular Formula
Synonyms
  • 117106-20-4
  • Fmoc-N-Me-Thr(tBu)-OH
  • (2S,3R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-(tert-butoxy)butanoic acid
  • N-Fmoc-N-Methyl-O-tert-butyl-L-threonine
  • (2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
Molecular Weight
411.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-07-29
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Fmoc-N-Me-Thr(tBu)-OH.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Fmoc-N(Me)Thr(tBu)-OH
Sequence
X
HELM
PEPTIDE1{[fmoc].[*N(C)[C@@H]([C@@H](C)OC(C)(C)C)C(=O)O |$_R1;;;;;;;;;;;;;$|]}$$$$
IUPAC
N-(fluorenylmethoxycarbonyl)-N-methyl-O3-tert-butyl-L-threonine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C24H29NO5/c1-15(30-24(2,3)4)21(22(26)27)25(5)23(28)29-14-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20/h6-13,15,20-21H,14H2,1-5H3,(H,26,27)/t15-,21+/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

VIUVLZHFMIFLHU-VFNWGFHPSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

C[C@H]([C@@H](C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)OC(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

3.2 Molecular Formula

C24H29NO5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

3.3.2 European Community (EC) Number

3.3.3 DSSTox Substance ID

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
411.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
411.20457303 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
411.20457303 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
76.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
593
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

7.1.2 Hazard Classes and Categories

Not Classified

8 Literature

8.1 Chemical Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

10 Classification

10.1 UN GHS Classification

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    O-(1,1-Dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine
    https://commonchemistry.cas.org/detail?cas_rn=117106-20-4
  2. EPA DSSTox
    O-tert-Butyl-N-{[(9H-fluoren-9-yl)methoxy]carbonyl}-N-methyl-L-threonine
    https://comptox.epa.gov/dashboard/DTXSID80426643
  3. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    N-alpha-(9-Fluorenylmethyloxycarbonyl)-N-alpha-methyl-O-t-butyl-L-threonine
    https://echa.europa.eu/substance-information/-/substanceinfo/100.334.913
    N-alpha-(9-Fluorenylmethyloxycarbonyl)-N-alpha-methyl-O-t-butyl-L-threonine (EC: 872-132-4)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/319659
  4. Wikidata
    N-Fmoc-N-Methyl-O-tert-butyl-L-threonine
    https://www.wikidata.org/wiki/Q72478688
  5. PubChem
  6. GHS Classification (UNECE)
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS