L-gamma-glutamyl-S-[(1R,2S)-1-(2-chlorophenyl)-2-(4-fluorophenyl)-1-hydroxy-3-(1H-1,2,4-triazol-1-yl)propan-2-yl]-L-cysteinylglycine
PubChem CID
134724876
Structure
Molecular Formula
Synonyms
- DTXSID80891635
- EP_M637
- NS00014503
- Q63392414
- L-gamma-glutamyl-S-[(1R,2S)-1-(2-chlorophenyl)-2-(4-fluorophenyl)-1-hydroxy-3-(1H-1,2,4-triazol-1-yl)propan-2-yl]-L-cysteinylglycine
Molecular Weight
637.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2018-09-05
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
SVG Image
Sequence
XXG
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1R,2S)-1-(2-chlorophenyl)-2-(4-fluorophenyl)-1-hydroxy-3-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C27H30ClFN6O7S/c28-19-4-2-1-3-18(19)24(39)27(13-35-15-31-14-33-35,16-5-7-17(29)8-6-16)43-12-21(25(40)32-11-23(37)38)34-22(36)10-9-20(30)26(41)42/h1-8,14-15,20-21,24,39H,9-13,30H2,(H,32,40)(H,34,36)(H,37,38)(H,41,42)/t20-,21-,24+,27+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CQVYQYUSHAXATN-DWBNTRNDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1=CC=C(C(=C1)[C@H]([C@@](CN2C=NC=N2)(C3=CC=C(C=C3)F)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C27H30ClFN6O7S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
637.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.5
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
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
636.1569243 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
636.1569243 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
235 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
965
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 2016.09.28)
Accession ID
Authors
A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
Instrument
Q Exactive Orbitrap Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
20 (nominal)
Fragmentation Mode
HCD
Column Name
XBridge C18 3.5um, 2.1x50mm, Waters with guard column
Retention Time
12.2 min
Precursor m/z
637.1642
Precursor Adduct
[M+H]+
Top 5 Peaks
330.0808 999
508.1218 491
562.1323 456
421.0785 445
177.0329 357
License
CC BY
Reference
Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175-88. DOI:10.1021/acs.est.6b01301
Accession ID
Authors
A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
Instrument
Q Exactive Orbitrap Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
40 (nominal)
Fragmentation Mode
HCD
Column Name
XBridge C18 3.5um, 2.1x50mm, Waters with guard column
Retention Time
12.2 min
Precursor m/z
637.1642
Precursor Adduct
[M+H]+
Top 5 Peaks
149.04 999
121.0449 453
243.0376 445
330.0806 435
177.0331 383
License
CC BY
Reference
Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175-88. DOI:10.1021/acs.est.6b01301
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSToxL-gamma-glutamyl-S-[(1R,2S)-1-(2-chlorophenyl)-2-(4-fluorophenyl)-1-hydroxy-3-(1H-1,2,4-triazol-1-yl)propan-2-yl]-L-cysteinylglycinehttps://comptox.epa.gov/dashboard/DTXSID80891635CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- MassBank Europe
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Wikidata(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1R,2S)-1-(2-chlorophenyl)-2-(4-fluorophenyl)-1-hydroxy-3-(1,2,4-triazol-1-yl)propan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acidhttps://www.wikidata.org/wiki/Q63392414
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
CONTENTS