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H-DL-His-DL-xiThr-DL-Met-DL-Asp-OH

PubChem CID
18499249
Structure
H-DL-His-DL-xiThr-DL-Met-DL-Asp-OH_small.png
Molecular Formula
Molecular Weight
502.5 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-His-DL-xiThr-DL-Met-DL-Asp-OH.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-His-DL-xiThr-DL-Met-DL-Asp-OH
Sequence
HXMD
HELM
PEPTIDE1{(H,[dH]).[*C(=O)C(C(C)O)N* |$_R2;;;;;;;;_R1$|].(M,[dM]).(D,[dD])}$$$$V2.0
IUPAC
DL-histidyl-DL-threonyl-DL-methionyl-DL-aspartic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C19H30N6O8S/c1-9(26)15(25-16(29)11(20)5-10-7-21-8-22-10)18(31)23-12(3-4-34-2)17(30)24-13(19(32)33)6-14(27)28/h7-9,11-13,15,26H,3-6,20H2,1-2H3,(H,21,22)(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

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

3.1.4 SMILES

CC(C(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC1=CN=CN1)N)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C19H30N6O8S
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
502.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
8
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
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
502.18458311 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
502.18458311 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
262Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
742
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
5
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 2010.01.29)

6 Information Sources

CONTENTS