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125441-05-6 | L-Tyrosine, 2-propen-1-yl ester, 4-methylbenzenesulfonate (1:1)
CAS No: 125441-05-6 Catalog No: AG000NP6 MDL No:MFCD00043378
Product Description
Catalog Number:
AG000NP6
Chemical Name:
L-Tyrosine, 2-propen-1-yl ester, 4-methylbenzenesulfonate (1:1)
CAS Number:
125441-05-6
Molecular Formula:
C19H23NO6S
Molecular Weight:
393.4540
MDL Number:
MFCD00043378
IUPAC Name:
4-methylbenzenesulfonic acid;prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
InChI:
InChI=1S/C12H15NO3.C7H8O3S/c1-2-7-16-12(15)11(13)8-9-3-5-10(14)6-4-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,14H,1,7-8,13H2;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
InChI Key:
MPNOOYSRGYNTIE-MERQFXBCSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.C=CCOC(=O)[C@H](Cc1ccc(cc1)O)N
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
393.125g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
393.454g/mol
Monoisotopic Mass:
393.125g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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