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Acetyl-seryl-aspartyl-acetyl-lysyl-proline

PubChem CID
134811947
Structure
Acetyl-seryl-aspartyl-acetyl-lysyl-proline_small.png
Molecular Formula
Synonyms
acetyl-seryl-aspartyl-acetyl-lysyl-proline
Molecular Weight
529.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2018-09-08
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetyl-seryl-aspartyl-acetyl-lysyl-proline.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Ac-Ser-Asp-N(Ac)Lys-Pro-OH
Sequence
SDKP
IUPAC
N-acetyl-L-seryl-L-alpha-aspartyl-N-acetyl-L-lysyl-L-proline

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]-acetylamino]-6-aminohexanoyl]pyrrolidine-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C22H35N5O10/c1-12(29)24-15(11-28)19(33)25-14(10-18(31)32)20(34)27(13(2)30)16(6-3-4-8-23)21(35)26-9-5-7-17(26)22(36)37/h14-17,28H,3-11,23H2,1-2H3,(H,24,29)(H,25,33)(H,31,32)(H,36,37)/t14-,15-,16-,17-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

FKSMKHUGDDQGOR-QAETUUGQSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)C(=O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C22H35N5O10
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
529.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-5.4
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
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
529.23839233 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
529.23839233 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
237Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
895
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
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2016.09.28)

6 Literature

6.1 Consolidated References

6.2 Springer Nature References

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

6.5 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

8 Information Sources

CONTENTS