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H-DL-Tyr-Gly-Gly-DL-Phe-DL-Leu-OH.CH3CO2H

PubChem CID
155886065
Structure
H-DL-Tyr-Gly-Gly-DL-Phe-DL-Leu-OH.CH3CO2H_small.png
Molecular Formula
Synonyms
SCHEMBL25236888
Molecular Weight
615.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2021-04-21
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
H-DL-Tyr-Gly-Gly-DL-Phe-DL-Leu-OH.CH3CO2H.png

1.2 3D Status

Conformer generation is disallowed since too flexible, mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Tyr-Gly-Gly-DL-Phe-DL-Leu-OH.CH3CO2H
Sequence
YGGFL
IUPAC
DL-tyrosyl-glycyl-glycyl-DL-phenylalanyl-DL-leucine acetic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

acetic acid;2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.01.04)

3.1.2 InChI

InChI=1S/C28H37N5O7.C2H4O2/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19;1-2(3)4/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40);1H3,(H,3,4)
Computed by InChI 1.0.6 (PubChem release 2021.01.04)

3.1.3 InChIKey

BAPJLGTVLSUVBN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.01.04)

3.1.4 SMILES

CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N.CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.01.04)

3.2 Molecular Formula

C30H41N5O9
Computed by PubChem 2.1 (PubChem release 2021.01.04)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
615.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Exact Mass
Property Value
615.29042790 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
615.29042790 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
237Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Heavy Atom Count
Property Value
44
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
885
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
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
3
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.01.04)

6 Chemical Vendors

7 Literature

7.1 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Information Sources

CONTENTS