H-DL-Lys-DL-Asp-DL-Gln-DL-Asp-OH
PubChem CID
18303624
Structure
Molecular Formula
Molecular Weight
504.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-12-04
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
SVG Image
IUPAC Condensed
H-DL-Lys-DL-Asp-DL-Gln-DL-Asp-OH
Sequence
KDQD
PLN
H-KDQD-OH
HELM
PEPTIDE1{(K,[dK]).(D,[dD]).(Q,[dQ]).(D,[dD])}$$$$V2.0
IUPAC
DL-lysyl-DL-alpha-aspartyl-DL-glutaminyl-DL-aspartic acid
2-[[5-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C19H32N6O10/c20-6-2-1-3-9(21)16(31)24-11(7-14(27)28)18(33)23-10(4-5-13(22)26)17(32)25-12(19(34)35)8-15(29)30/h9-12H,1-8,20-21H2,(H2,22,26)(H,23,33)(H,24,31)(H,25,32)(H,27,28)(H,29,30)(H,34,35)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
BDQSPWJDVIIIRX-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C(CCN)CC(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)O)N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C19H32N6O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
504.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-9.2
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
18
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
504.21799124 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
504.21799124 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
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
805
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)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS