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16652-75-8 | L-Isoleucine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
CAS No: 16652-75-8 Catalog No: AG001WTF MDL No:MFCD00050511
Product Description
Catalog Number:
AG001WTF
Chemical Name:
L-Isoleucine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
CAS Number:
16652-75-8
Molecular Formula:
C20H27NO5S
Molecular Weight:
393.4971
MDL Number:
MFCD00050511
IUPAC Name:
benzyl (2S,3S)-2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t10-,12-;/m0./s1
InChI Key:
XAWVXTVKSVYPNE-JGAZGGJJSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CC[C@@H]([C@@H](C(=O)OCc1ccccc1)N)C
EC Number:
240-701-0
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
393.161g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
393.498g/mol
Monoisotopic Mass:
393.161g/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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