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Trp-Lys-Ile

PubChem CID
145458430
Structure
Trp-Lys-Ile_small.png
Trp-Lys-Ile_3D_Structure.png
Molecular Formula
Synonyms
  • Trp-Lys-Ile
  • Tryptophanyl-lysyl-isoleucine
  • CHEBI:164761
  • L-Tryptophanyl-L-lysyl-L-isoleucine
  • (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
Molecular Weight
445.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-12-12
  • Modify:
    2024-12-07
Description
Trp-Lys-Ile is a peptide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Trp-Lys-Ile.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Trp-Lys-Ile-OH
Sequence
WKI
PLN
H-WKI-OH
HELM
PEPTIDE1{W.K.I}$$$$
IUPAC
L-tryptophyl-L-lysyl-L-isoleucine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C23H35N5O4/c1-3-14(2)20(23(31)32)28-22(30)19(10-6-7-11-24)27-21(29)17(25)12-15-13-26-18-9-5-4-8-16(15)18/h4-5,8-9,13-14,17,19-20,26H,3,6-7,10-12,24-25H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t14-,17-,19-,20-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

OSYOKZZRVGUDMO-HSCHXYMDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C23H35N5O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEBI ID

3.3.2 Metabolomics Workbench ID

3.3.3 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
445.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
445.26890461 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
445.26890461 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
163Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
632
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
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 2019.06.18)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Classification

7.1 ChEBI Ontology

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS