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Benzyl 3-(4-hydroxyphenyl)-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate

PubChem CID
294939
Structure
Benzyl 3-(4-hydroxyphenyl)-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate_small.png
Benzyl 3-(4-hydroxyphenyl)-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate_3D_Structure.png
Molecular Formula
Synonyms
  • NSC164089
  • NSC-164089
Molecular Weight
490.5 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
Benzyl 3-(4-hydroxyphenyl)-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Cbz-DL-Abu-DL-Tyr-OBn
Sequence
XY
IUPAC
(N-benzoxycarbonyl-2-aminobutyryl)-DL-tyrosine benzyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

benzyl 3-(4-hydroxyphenyl)-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C28H30N2O6/c1-2-24(30-28(34)36-19-22-11-7-4-8-12-22)26(32)29-25(17-20-13-15-23(31)16-14-20)27(33)35-18-21-9-5-3-6-10-21/h3-16,24-25,31H,2,17-19H2,1H3,(H,29,32)(H,30,34)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

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

3.1.4 SMILES

CCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C28H30N2O6
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 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
490.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
490.21038668 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
490.21038668 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
114 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
682
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 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. PubChem
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