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H-DL-xiThr-DL-Tyr-DL-Ser-DL-Lys-OH.CH3CO2H

PubChem CID
434194
Structure
H-DL-xiThr-DL-Tyr-DL-Ser-DL-Lys-OH.CH3CO2H_small.png
Molecular Formula
Synonyms
  • NSC344833
  • NSC-344833
Molecular Weight
557.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
H-DL-xiThr-DL-Tyr-DL-Ser-DL-Lys-OH.CH3CO2H.png

1.2 3D Status

Conformer generation is disallowed since too flexible, mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-xiThr-DL-Tyr-DL-Ser-DL-Lys-OH.CH3CO2H
Sequence
XYSK
IUPAC
DL-threonyl-DL-tyrosyl-DL-seryl-DL-lysine acetic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

acetic acid;6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C22H35N5O8.C2H4O2/c1-12(29)18(24)21(33)26-16(10-13-5-7-14(30)8-6-13)19(31)27-17(11-28)20(32)25-15(22(34)35)4-2-3-9-23;1-2(3)4/h5-8,12,15-18,28-30H,2-4,9-11,23-24H2,1H3,(H,25,32)(H,26,33)(H,27,31)(H,34,35);1H3,(H,3,4)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

SJXWKQJZNLWCLS-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O)N)O.CC(=O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C24H39N5O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)

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
557.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
557.26969246 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
557.26969246 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
275Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
732
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
5
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 2019.01.04)

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
  3. NCBI
CONTENTS