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SH2 Domain Ligand (4)

CAT: 1601-CCP3050-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1601-CCP3050-01Size:1 mg
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Description
Peptide to SH2 Domain Ligand (4)
CAS Number
159439-85-7
Structure Composition
Ac-pTyr-pTyr-pTyr-Ile-Glu
Purity
> 95%
Form
Lyophilized powder
Molecular Formula
C40H52N5O21P3
Molecular Weight
951.86
Storage Conditions
Shipped at 4°C. Store at -20°C for one year.
Light Source
Synthetic

Chemical Information

AC-Ptyr-ptyr-ptyr-ile-glu-OH
CAS Number159439-85-7
PubChem CID131849145
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
Molecular FormulaC40H52N5O21P3
Molecular Weight1031.8
XLogP-1.2
Topological Polar Surface Area420
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count21
Rotatable Bond Count27
Heavy Atom Count69
Formal Charge0
Complexity1910
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)[C@H](CC2=CC=C(C=C2)OP(=O)(O)O)NC(=O)[C@H](CC3=CC=C(C=C3)OP(=O)(O)O)NC(=O)C
InChI
InChI=1S/C40H52N5O21P3/c1-4-22(2)35(39(52)42-30(40(53)54)17-18-34(47)48)45-38(51)33(21-26-9-15-29(16-10-26)66-69(61,62)63)44-37(50)32(20-25-7-13-28(14-8-25)65-68(58,59)60)43-36(49)31(41-23(3)46)19-24-5-11-27(12-6-24)64-67(55,56)57/h5-16,22,30-33,35H,4,17-21H2,1-3H3,(H,41,46)(H,42,52)(H,43,49)(H,44,50)(H,45,51)(H,47,48)(H,53,54)(H2,55,56,57)(H2,58,59,60)(H2,61,62,63)/t22-,30-,31-,32-,33-,35-/m0/s1
InChIKey
NIVCXPYYUZRWEH-BRUYEORJSA-N
Chemical Structure
2D Structure
2D structure of AC-Ptyr-ptyr-ptyr-ile-glu-OH
CAS: 159439-85-7
CID: 131849145
Formula: C40H52N5O21P3
MW: 1031.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1031.8
XLogP3-1.2
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count21
Rotatable Bond Count27
Exact Mass1031.23676468
Monoisotopic Mass1031.23676468
Topological Polar Surface Area420 Ų
Heavy Atom Count69
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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