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Serylseryllysine

PubChem CID
18224084
Structure
Serylseryllysine_small.png
Serylseryllysine_3D_Structure.png
Molecular Formula
Synonyms
  • serylseryllysine
  • OZPDGESCTGGNAD-UHFFFAOYSA-N
Molecular Weight
320.34 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-04
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Serylseryllysine.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Ser-DL-Ser-DL-Lys-OH
Sequence
SSK
PLN
H-SSK-OH
HELM
PEPTIDE1{(S,[dS]).(S,[dS]).(K,[dK])}$$$$V2.0
IUPAC
DL-seryl-DL-seryl-DL-lysine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C12H24N4O6/c13-4-2-1-3-8(12(21)22)15-11(20)9(6-18)16-10(19)7(14)5-17/h7-9,17-18H,1-6,13-14H2,(H,15,20)(H,16,19)(H,21,22)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

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

3.1.4 SMILES

C(CCN)CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CO)N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C12H24N4O6
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
320.34 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-6.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
320.16958450 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
320.16958450 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
188Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
379
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
1088001
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+2H]2+
Precursor m/z
161.0921
Total Peaks
28
m/z Top Peak
152
m/z 2nd Highest
234.2
m/z 3rd Highest
60
Thumbnail
Thumbnail
2 of 2
NIST Number
1088823
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
321.1769
Total Peaks
53
m/z Top Peak
147.1
m/z 2nd Highest
303.2
m/z 3rd Highest
129.1
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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