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16259-78-2 | L-Lysine, phenylmethyl ester, 4-methylbenzenesulfonate (1:2)
CAS No: 16259-78-2 Catalog No: AG001T9L MDL No:MFCD08458627
Product Description
Catalog Number:
AG001T9L
Chemical Name:
L-Lysine, phenylmethyl ester, 4-methylbenzenesulfonate (1:2)
CAS Number:
16259-78-2
Molecular Formula:
C27H36N2O8S2
Molecular Weight:
580.7133
MDL Number:
MFCD08458627
IUPAC Name:
benzyl (2S)-2,6-diaminohexanoate;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C13H20N2O2.2C7H8O3S/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,12H,4-5,8-10,14-15H2;2*2-5H,1H3,(H,8,9,10)/t12-;;/m0../s1
InChI Key:
HKSGNVBOEXPQHJ-LTCKWSDVSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.NCCCC[C@@H](C(=O)OCc1ccccc1)N
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
580.191g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
580.711g/mol
Monoisotopic Mass:
580.191g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
204A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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