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H-DL-Glu-DL-Glu-DL-Lys-DL-Asn-OH

PubChem CID
18264662
Structure
H-DL-Glu-DL-Glu-DL-Lys-DL-Asn-OH_small.png
Molecular Formula
Molecular Weight
518.5 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
H-DL-Glu-DL-Glu-DL-Lys-DL-Asn-OH.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Glu-DL-Glu-DL-Lys-DL-Asn-OH
Sequence
EEKN
PLN
H-EEKN-OH
HELM
PEPTIDE1{(E,[dE]).(E,[dE]).(K,[dK]).(N,[dN])}$$$$V2.0
IUPAC
DL-alpha-glutamyl-DL-alpha-glutamyl-DL-lysyl-DL-asparagine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

4-amino-5-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C20H34N6O10/c21-8-2-1-3-11(18(33)26-13(20(35)36)9-14(23)27)25-19(34)12(5-7-16(30)31)24-17(32)10(22)4-6-15(28)29/h10-13H,1-9,21-22H2,(H2,23,27)(H,24,32)(H,25,34)(H,26,33)(H,28,29)(H,30,31)(H,35,36)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

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

3.1.4 SMILES

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

3.2 Molecular Formula

C20H34N6O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
518.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-8.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
9
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
19
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
518.23364130 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
518.23364130 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
294Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
821
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
4
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 2011.04.04)

6 Information Sources

CONTENTS