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Tyrosylvalyllysine

PubChem CID
18232206
Structure
Tyrosylvalyllysine_small.png
Tyrosylvalyllysine_3D_Structure.png
Molecular Formula
Synonyms
  • tyrosylvalyllysine
  • GOPQNCQSXBJAII-UHFFFAOYSA-N
Molecular Weight
408.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-04
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tyrosylvalyllysine.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Tyr-DL-Val-DL-Lys-OH
Sequence
YVK
PLN
H-YVK-OH
HELM
PEPTIDE1{(Y,[dY]).(V,[dV]).(K,[dK])}$$$$V2.0
IUPAC
DL-tyrosyl-DL-valyl-DL-lysine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

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

3.1.2 InChI

InChI=1S/C20H32N4O5/c1-12(2)17(19(27)23-16(20(28)29)5-3-4-10-21)24-18(26)15(22)11-13-6-8-14(25)9-7-13/h6-9,12,15-17,25H,3-5,10-11,21-22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

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

3.1.4 SMILES

CC(C)C(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C20H32N4O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
408.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
408.23727013 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
408.23727013 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
168 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
535
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
3
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)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 MS-MS

1 of 2
NIST Number
1088466
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+2H]2+
Precursor m/z
205.1259
Total Peaks
41
m/z Top Peak
246.2
m/z 2nd Highest
196.6
m/z 3rd Highest
136.1
Thumbnail
Thumbnail
2 of 2
NIST Number
1089364
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
409.2446
Total Peaks
35
m/z Top Peak
147.1
m/z 2nd Highest
235.2
m/z 3rd Highest
130.1
Thumbnail
Thumbnail

7 Information Sources

  1. 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
  2. PubChem
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