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N-[(Benzyloxy)carbonyl]norleucine

PubChem CID
263476
Structure
N-[(Benzyloxy)carbonyl]norleucine_small.png
N-[(Benzyloxy)carbonyl]norleucine_3D_Structure.png
Molecular Formula
Synonyms
  • 15027-13-1
  • N-Carbobenzoxy-DL-norleucine
  • Z-DL-Nle-OH
  • N-[(Benzyloxy)carbonyl]norleucine
  • cbz-dl-norleucine
Molecular Weight
265.30 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-[(Benzyloxy)carbonyl]norleucine.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Cbz-DL-Nle-OH
Sequence
X
HELM
PEPTIDE1{[CCCCC(C(=O)O)NC(=O)OCc1ccccc1]}$$$$
IUPAC
N-benzoxycarbonyl-DL-norleucine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-(phenylmethoxycarbonylamino)hexanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C14H19NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

NMYWMOZOCYAHNC-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

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

3.2 Molecular Formula

C14H19NO4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

15027-13-1

3.3.2 DSSTox Substance ID

3.3.3 Nikkaji Number

3.3.4 NSC Number

3.3.5 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
265.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
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
265.13140809 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
265.13140809 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
75.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
287
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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)

5 Spectral Information

5.1 1D NMR Spectra

5.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.1.2 13C NMR Spectra

1 of 2
Source of Sample
Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
Varian HA-100
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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5.2 Mass Spectrometry

5.2.1 GC-MS

NIST Number
234101
Library
Main library
Total Peaks
156
m/z Top Peak
43
m/z 2nd Highest
108
m/z 3rd Highest
91
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5.3 IR Spectra

5.3.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
Fluka Chemie AG, Buchs, Switzerland
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
Bruker Tensor 27 FT-IR
Technique
KBr0
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
TCI Chemicals India Pvt. Ltd.
Catalog Number
C0760
Lot Number
GH01 -FDCM
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.3.2 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
TCI Chemicals India Pvt. Ltd.
Catalog Number
C0760
Lot Number
GH01 -FDCM
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.4 Raman Spectra

Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
TCI Chemicals India Pvt. Ltd.
Catalog Number
C0760
Lot Number
GH01 -FDCM
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
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7 Chemical Vendors

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 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

9.5 Chemical-Gene Co-Occurrences in Patents

10 Information Sources

  1. 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
  2. EPA DSSTox
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    N-Benzyloxycarbonyl-dl-norleucine
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    N-CARBOXY-DL-NORLEUCINE, N-BENZYL ESTER
    https://spectrabase.com/spectrum/aSpdrWkA2a
    N-Carboxy-DL-norleucine N-benzyl ester
    https://spectrabase.com/spectrum/B3g81Gm42jS
    N-carboxy-dl-norleucine, N-benzyl ester
    https://spectrabase.com/spectrum/uDPWjtycF3
    N-CARBOXY-DL-NORLEUCINE, N-BENZYL ESTER
    https://spectrabase.com/spectrum/55b6SFgZeWB
  6. Springer Nature
  7. Wikidata
  8. PubChem
  9. PATENTSCOPE (WIPO)
CONTENTS