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83155-88-8 | L-Alanine, L-arginyl-L-arginyl-L-alanyl-O-phosphono-L-threonyl-L-valyl-
CAS No: 83155-88-8 Catalog No: AG0050EB MDL No:
Product Description
Catalog Number:
AG0050EB
Chemical Name:
L-Alanine, L-arginyl-L-arginyl-L-alanyl-O-phosphono-L-threonyl-L-valyl-
CAS Number:
83155-88-8
Molecular Formula:
C27H53N12O11P
Molecular Weight:
752.7573
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
InChI:
InChI=1S/C27H53N12O11P/c1-12(2)18(23(43)36-14(4)25(45)46)38-24(44)19(15(5)50-51(47,48)49)39-20(40)13(3)35-22(42)17(9-7-11-34-27(31)32)37-21(41)16(28)8-6-10-33-26(29)30/h12-19H,6-11,28H2,1-5H3,(H,35,42)(H,36,43)(H,37,41)(H,38,44)(H,39,40)(H,45,46)(H4,29,30,33)(H4,31,32,34)(H2,47,48,49)/t13-,14-,15+,16-,17-,18-,19-/m0/s1
InChI Key:
SFVAADUTXFBCPT-JUKXBMAYSA-N
SMILES:
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C(C)C)C)NC(=O)[C@H](CCCNC(=N)N)N
Properties
Complexity:
1320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
752.369g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
13
Isotope Atom Count:
0
Molecular Weight:
752.768g/mol
Monoisotopic Mass:
752.369g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
404A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-7.4
Literature
| Title | Journal |
|---|---|
| Protein phosphatase 1 catalyses the direct hydrolytic cleavage of phosphate monoester in a ternary complex mechanism. | Bioorganic & medicinal chemistry letters 20010226 |
| Identification of pseudo 'phosphothreonyl-specific' protein phosphatase T with a fraction of polycation-stimulated protein phosphatase 2A. | Biochimica et biophysica acta 19880222 |
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