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Z-Glu-otbu dcha

PubChem CID
13474835
Structure
Z-Glu-otbu dcha_small.png
Molecular Formula
Synonyms
  • 34897-61-5
  • Z-GLU-OTBU DCHA
  • Dicyclohexylamine (S)-4-(((benzyloxy)carbonyl)amino)-5-(tert-butoxy)-5-oxopentanoate
  • Z-Glu-OtBu.DCHA
  • POQMGEMMYVJQOK-ZOWNYOTGSA-N
Molecular Weight
518.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Z-Glu-otbu dcha.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Cbz-Glu-OtBu.DCHA
Sequence
E
IUPAC
N-benzoxycarbonyl-L-glutamic acid tert-butyl ester dicyclohexylamine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-cyclohexylcyclohexanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C17H23NO6.C12H23N/c1-17(2,3)24-15(21)13(9-10-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20);11-13H,1-10H2/t13-;/m0./s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

POQMGEMMYVJQOK-ZOWNYOTGSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C29H46N2O6
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 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
518.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
518.33558719 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
518.33558719 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
114 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
553
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
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Spectral Information

5.1 IR Spectra

5.1.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
E. Klieger, Schering AG, Berlin, Germany
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.1.2 ATR-IR Spectra

Instrument Name
Bruker Tensor 27 FT-IR
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
H66564
Lot Number
81400932
Copyright
Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.2 Raman Spectra

Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
H66564
Lot Number
81400932
Copyright
Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

7 Chemical Vendors

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Information Sources

  1. SpectraBase
    N-CARBOXY-L-GLUTAMIC ACID, N-BENZYL 1-tert-BUTYL ESTER, COMPOUND WITH DICYCLOHEXYLAMINE (1:1)
    https://spectrabase.com/spectrum/9hemYIg5Hqj
    N-Benzyloxycarbonyl-L-glutamic acid 1-tert-butyl ester dicyclohexylammonium salt
    https://spectrabase.com/spectrum/3lsrdJGdF9z
    N-Benzyloxycarbonyl-L-glutamic acid 1-tert-butyl ester dicyclohexylammonium salt
    https://spectrabase.com/spectrum/4E3SaBlaaQ2
  2. Wikidata
    N-Benzylcarboxyglutamic acid 1-tert-butyl ester dicyclohexylamine salt
    https://www.wikidata.org/wiki/Q72440878
  3. PubChem
  4. NCBI
CONTENTS