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((R)-1-Formyl-pentyl)-carbamic acid tert-butyl ester

PubChem CID
22884155
Structure
((R)-1-Formyl-pentyl)-carbamic acid tert-butyl ester_small.png
((R)-1-Formyl-pentyl)-carbamic acid tert-butyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL362589
  • SCHEMBL8576225
  • OBMGXPJNZKYOQY-SECBINFHSA-N
  • 2(R)-tert-Butoxycarbonylaminohexanal
  • BDBM50163836
Molecular Weight
215.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
((R)-1-Formyl-pentyl)-carbamic acid tert-butyl ester.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Boc-D-Nle-al
Sequence
X
HELM
PEPTIDE1{[CCCC[C@H](C=O)NC(=O)OC(C)(C)C]}$$$$
IUPAC
N-tert-butoxycarbonyl-D-norleucinal

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

tert-butyl N-[(2R)-1-oxohexan-2-yl]carbamate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C11H21NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,12,14)/t9-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

OBMGXPJNZKYOQY-SECBINFHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCCC[C@H](C=O)NC(=O)OC(C)(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C11H21NO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.3.2 Nikkaji Number

3.3.3 Pharos Ligand ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
215.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
215.15214353 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
215.15214353 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.4Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
208
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 2019.01.04)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEMBL Target Tree

10.2 MolGenie Organic Chemistry Ontology

11 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. Japan Chemical Substance Dictionary (Nikkaji)
  3. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    ((R)-1-Formyl-pentyl)-carbamic acid tert-butyl ester
    https://pharos.nih.gov/ligands/FPW8852K776Q
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  6. PATENTSCOPE (WIPO)
CONTENTS