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Caffeic acid-pYEEIE

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Description
Phosphopeptide ligand for the src SH2 domain (IC50 = 42 nM) ; displays 30-fold higher affinity than N-acetyl-O-phosphono-Tyr-Glu-Glu-Ile-Glu (Ac-pYEEIE, ) .
CAS Number
507471-72-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
923.82
Molecular Formula
C39H50N5O19P
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Caffeic acid-pYEEIE
CAS Number507471-72-9
PubChem CID90473827
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
Molecular FormulaC39H50N5O19P
Molecular Weight923.8
XLogP-0.4
Topological Polar Surface Area402
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count27
Heavy Atom Count64
Formal Charge0
Complexity1730
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C39H50N5O19P/c1-3-20(2)34(38(57)43-26(39(58)59)12-17-33(52)53)44-36(55)25(11-16-32(50)51)41-35(54)24(10-15-31(48)49)42-37(56)27(18-21-4-8-23(9-5-21)63-64(60,61)62)40-30(47)14-7-22-6-13-28(45)29(46)19-22/h4-9,13-14,19-20,24-27,34,45-46H,3,10-12,15-18H2,1-2H3,(H,40,47)(H,41,54)(H,42,56)(H,43,57)(H,44,55)(H,48,49)(H,50,51)(H,52,53)(H,58,59)(H2,60,61,62)/b14-7+/t20-,24-,25-,26-,27-,34-/m0/s1
InChIKey
OLKLXQPYJYPETQ-YYGGXQSLSA-N
Chemical Structure
2D Structure
2D structure of Caffeic acid-pYEEIE
CAS: 507471-72-9
CID: 90473827
Formula: C39H50N5O19P
MW: 923.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight923.8
XLogP3-0.4
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count27
Exact Mass923.28376138
Monoisotopic Mass923.28376138
Topological Polar Surface Area402 Ų
Heavy Atom Count64
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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