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Cys-Ile-Trp

PubChem CID
145454788
Structure
Cys-Ile-Trp_small.png
Cys-Ile-Trp_3D_Structure.png
Molecular Formula
Synonyms
  • Cys-Ile-Trp
  • Cysteinyl-isoleucyl-tryptophan
  • CHEBI:161455
  • L-Cysteinyl-L-isoleucyl-L-tryptophan
  • (2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular Weight
420.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-12-12
  • Modify:
    2024-12-07
Description
Cys-Ile-Trp is a peptide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cys-Ile-Trp.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Cys-Ile-Trp-OH
Sequence
CIW
PLN
H-CIW-OH
HELM
PEPTIDE1{C.I.W}$$$$
IUPAC
L-cysteinyl-L-isoleucyl-L-tryptophan

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C20H28N4O4S/c1-3-11(2)17(24-18(25)14(21)10-29)19(26)23-16(20(27)28)8-12-9-22-15-7-5-4-6-13(12)15/h4-7,9,11,14,16-17,22,29H,3,8,10,21H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t11-,14-,16-,17-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

MTNJRNQDDSWQQA-GQGQLFGLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

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

3.2 Molecular Formula

C20H28N4O4S
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
420.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-0.9
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
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
420.18312656 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
420.18312656 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
138Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
591
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 Literature

6.1 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS