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H-DL-Tyr-DL-Tyr-DL-xiThr-DL-xiIle-OH

PubChem CID
20046398
Structure
H-DL-Tyr-DL-Tyr-DL-xiThr-DL-xiIle-OH_small.png
Molecular Formula
Molecular Weight
558.6 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-Tyr-DL-Tyr-DL-xiThr-DL-xiIle-OH.png

1.2 3D Status

Conformer generation is disallowed since too flexible, too many undefined stereo centers

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Tyr-DL-Tyr-DL-xiThr-DL-xiIle-OH
Sequence
YYXX
HELM
PEPTIDE1{(Y,[dY]).(Y,[dY]).[*C(=O)C(C(C)O)N* |$_R2;;;;;;;;_R1$|].[*NC(C(C)CC)C(=O)O |$_R1;;;;;;;;;$|]}$$$$V2.0
IUPAC
DL-tyrosyl-DL-tyrosyl-DL-threonyl-DL-isoleucine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C28H38N4O8/c1-4-15(2)23(28(39)40)31-27(38)24(16(3)33)32-26(37)22(14-18-7-11-20(35)12-8-18)30-25(36)21(29)13-17-5-9-19(34)10-6-17/h5-12,15-16,21-24,33-35H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,38)(H,32,37)(H,39,40)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

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

3.1.4 SMILES

CCC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)N
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C28H38N4O8
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
558.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-1.3
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
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
558.26896418 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
558.26896418 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
211Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
842
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
6
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 2021.05.07)

6 Information Sources

CONTENTS