An official website of the United States government

H-DL-xiThr-DL-Trp-DL-Ala-DL-Asn-OH

PubChem CID
19940858
Structure
H-DL-xiThr-DL-Trp-DL-Ala-DL-Asn-OH_small.png
H-DL-xiThr-DL-Trp-DL-Ala-DL-Asn-OH_3D_Structure.png
Molecular Formula
Molecular Weight
490.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-05
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
H-DL-xiThr-DL-Trp-DL-Ala-DL-Asn-OH.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-xiThr-DL-Trp-DL-Ala-DL-Asn-OH
Sequence
XWAN
HELM
PEPTIDE1{[*C(=O)C(C(C)O)N |$_R2;;;;;;;$|].(W,[dW]).(A,[dA]).(N,[dN])}$$$$V2.0
IUPAC
DL-threonyl-DL-tryptophyl-DL-alanyl-DL-asparagine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C22H30N6O7/c1-10(19(31)28-16(22(34)35)8-17(23)30)26-20(32)15(27-21(33)18(24)11(2)29)7-12-9-25-14-6-4-3-5-13(12)14/h3-6,9-11,15-16,18,25,29H,7-8,24H2,1-2H3,(H2,23,30)(H,26,32)(H,27,33)(H,28,31)(H,34,35)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

OBGIEGFIABHVFD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC(C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)O)N)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C22H30N6O7
Computed by PubChem 2.1 (PubChem release 2021.05.07)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
490.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-4.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
490.21759732 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
490.21759732 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
230Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
809
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2011.04.04)

6 Information Sources

CONTENTS