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Iso-phytochelatin 2 (Glu)

CAT: 0804-HY-P10254Size: 1 EachDry Ice: NoHazardous: No
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Description
Iso-phytochelatin 2 Glu is chelating peptide with general structure (γ-Glu-Cys) n-Gly, which is induced by heavy metals in high plants and fungi[1].
CAS Number
162966-04-3
UNSPSC
12352209
Target
Fungal
Type
Peptides
Related Pathways
Anti-infection
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/iso-phytochelatin-2-glu.html
Solubility
10 mM in DMSO
Smiles
O=C(N[C@@H](CS)C(N[C@H](C(O)=O)CCC(N[C@@H](CS)C(N[C@@H](CCC(O)=O)C(O)=O)=O)=O)=O)CC[C@@H](C(O)=O)N
Molecular Formula
C21H33N5O12S2
Molecular Weight
611.64
References & Citations
[1]Ducruix C, et al., New insights into the regulation of phytochelatin biosynthesis in A. thaliana cells from metabolite profiling analyses. Biochimie. 2006 Nov;88 (11) :1733-42.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Iso-phytochelatin 2 (Glu)
CAS Number162966-04-3
PubChem CID171391472
IUPAC Name(2S)-2-[[(2R)-2-[[(4S)-4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
Molecular FormulaC21H33N5O12S2
Molecular Weight611.6
XLogP-5.7
Topological Polar Surface Area294
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count15
Rotatable Bond Count20
Heavy Atom Count40
Formal Charge0
Complexity966
SMILES
C(CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C21H33N5O12S2/c22-9(19(33)34)1-4-14(27)23-12(7-39)17(31)25-10(20(35)36)2-5-15(28)24-13(8-40)18(32)26-11(21(37)38)3-6-16(29)30/h9-13,39-40H,1-8,22H2,(H,23,27)(H,24,28)(H,25,31)(H,26,32)(H,29,30)(H,33,34)(H,35,36)(H,37,38)/t9-,10-,11-,12-,13-/m0/s1
InChIKey
MUIHHKRFEPPVJI-VLJOUNFMSA-N
Chemical Structure
2D Structure
2D structure of Iso-phytochelatin 2 (Glu)
CAS: 162966-04-3
CID: 171391472
Formula: C21H33N5O12S2
MW: 611.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight611.6
XLogP3-5.7
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count15
Rotatable Bond Count20
Exact Mass611.15671385
Monoisotopic Mass611.15671385
Topological Polar Surface Area294 Ų
Heavy Atom Count40
Formal Charge0
Complexity966
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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