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1-(2-(Benzyloxy)-1-methyl-2-oxoethyl) 4-tert-butyl 2-((tert-butoxycarbonyl)amino)succinate

PubChem CID
382321
Structure
1-(2-(Benzyloxy)-1-methyl-2-oxoethyl) 4-tert-butyl 2-((tert-butoxycarbonyl)amino)succinate_small.png
1-(2-(Benzyloxy)-1-methyl-2-oxoethyl) 4-tert-butyl 2-((tert-butoxycarbonyl)amino)succinate_3D_Structure.png
Molecular Formula
Synonyms
  • NSC669780
  • 1-(2-(Benzyloxy)-1-methyl-2-oxoethyl) 4-tert-butyl 2-((tert-butoxycarbonyl)amino)succinate
  • CHEMBL1969025
  • NSC-669780
  • NCI60_024419
Molecular Weight
451.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(2-(Benzyloxy)-1-methyl-2-oxoethyl) 4-tert-butyl 2-((tert-butoxycarbonyl)amino)succinate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Boc-DL-Asp(OtBu)-DL-OAla-OBn
Sequence
XX
IUPAC
N-tert-butoxycarbonyl-O4-tert-butyl-DL-alpha-aspartyl-N-oxa-DL-alanine benzyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

4-O-tert-butyl 1-O-(1-oxo-1-phenylmethoxypropan-2-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C23H33NO8/c1-15(19(26)29-14-16-11-9-8-10-12-16)30-20(27)17(13-18(25)31-22(2,3)4)24-21(28)32-23(5,6)7/h8-12,15,17H,13-14H2,1-7H3,(H,24,28)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

KINRVHBIGXTTKF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC(C(=O)OCC1=CC=CC=C1)OC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C23H33NO8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.3.2 NSC Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
451.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
451.22061701 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
451.22061701 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
117 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
656
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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 2021.05.07)

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS