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Grb2 SH2 Domain Ligand

CAT: 0926-FG108753-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-FG108753-01Size:1 g
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CAS Number
168423-05-0
MDL Number
MFCD08459387
Smiles
CC (C) [C@@H] (C (=O) N[C@@H] (CC (=O) N) C (=O) N[C@@H] (C (C) C) C (=O) O) NC (=O) [C@H] (CC1=CC=C (C=C1) OP (=O) (O) O) N
Molecular Formula
C23H36N5O10P
Molecular Weight
573.53 g/mol
Controlled
No

Chemical Information

H-Tyr(PO3H2)-Val-Asn-Val-OH
CAS Number168423-05-0
PubChem CID73317652
IUPAC Name2-[[4-amino-2-[[2-[[2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
Molecular FormulaC23H36N5O10P
Molecular Weight573.5
XLogP-3.4
Topological Polar Surface Area260
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Heavy Atom Count39
Formal Charge0
Complexity932
SMILES
CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)OP(=O)(O)O)N
InChI
InChI=1S/C23H36N5O10P/c1-11(2)18(22(32)26-16(10-17(25)29)21(31)28-19(12(3)4)23(33)34)27-20(30)15(24)9-13-5-7-14(8-6-13)38-39(35,36)37/h5-8,11-12,15-16,18-19H,9-10,24H2,1-4H3,(H2,25,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34)(H2,35,36,37)
InChIKey
LFCOMFIDVQJRLC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of H-Tyr(PO3H2)-Val-Asn-Val-OH
CAS: 168423-05-0
CID: 73317652
Formula: C23H36N5O10P
MW: 573.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.5
XLogP3-3.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Exact Mass573.21997936
Monoisotopic Mass573.21997936
Topological Polar Surface Area260 Ų
Heavy Atom Count39
Formal Charge0
Complexity932
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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