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H-Ser-Ser-Val-Val-Gly-Val-Trp-Tyr-Leu-OH

PubChem CID
446327
Structure
H-Ser-Ser-Val-Val-Gly-Val-Trp-Tyr-Leu-OH_small.png
Molecular Formula
Synonyms
  • 199336-23-7
  • AC1L9JIL
  • H-Ser-Ser-Val-Val-Gly-Val-Trp-Tyr-Leu-OH
  • DTXSID50332222
Molecular Weight
1009.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-06-24
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
H-Ser-Ser-Val-Val-Gly-Val-Trp-Tyr-Leu-OH.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Ser-Ser-Val-Val-Gly-Val-Trp-Tyr-Leu-OH
Sequence
SSVVGVWYL
PLN
H-SSVVGVWYL-OH
HELM
PEPTIDE1{S.S.V.V.G.V.W.Y.L}$$$$
IUPAC
L-seryl-L-seryl-L-valyl-L-valyl-glycyl-L-valyl-L-tryptophyl-L-tyrosyl-L-leucine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C49H72N10O13/c1-24(2)17-36(49(71)72)55-43(65)34(18-28-13-15-30(62)16-14-28)53-44(66)35(19-29-20-51-33-12-10-9-11-31(29)33)54-47(69)40(26(5)6)57-38(63)21-52-46(68)39(25(3)4)59-48(70)41(27(7)8)58-45(67)37(23-61)56-42(64)32(50)22-60/h9-16,20,24-27,32,34-37,39-41,51,60-62H,17-19,21-23,50H2,1-8H3,(H,52,68)(H,53,66)(H,54,69)(H,55,65)(H,56,64)(H,57,63)(H,58,67)(H,59,70)(H,71,72)/t32-,34-,35-,36-,37-,39-,40-,41-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

BRXULLDIDSTJCL-LBGNMUEASA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C49H72N10O13
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 CAS

199336-23-7

3.3.2 DSSTox Substance 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
1009.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
28
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1008.52803239 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1008.52803239 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
373Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
72
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1840
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
8
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 2019.01.04)

6 Chemical Vendors

7 Interactions and Pathways

7.1 Protein Bound 3D Structures

8 Information Sources

CONTENTS