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1738-78-9 | L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
CAS No: 1738-78-9 Catalog No: AG001Z70 MDL No:MFCD00066130
Product Description
Catalog Number:
AG001Z70
Chemical Name:
L-Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
CAS Number:
1738-78-9
Molecular Formula:
C23H25NO5S
Molecular Weight:
427.5133
MDL Number:
MFCD00066130
IUPAC Name:
benzyl (2S)-2-amino-3-phenylpropanoate;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
InChI Key:
ZLZGBBIPWXUQST-RSAXXLAASA-N
SMILES:
O=C([C@H](Cc1ccccc1)N)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
EC Number:
217-096-7
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
427.145g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
427.515g/mol
Monoisotopic Mass:
427.145g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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