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80852-42-2 | Phenylalanine, 4-cyano-N-[(4-methylphenyl)sulfonyl]-
CAS No: 80852-42-2 Catalog No: AG005IOF MDL No:
Product Description
Catalog Number:
AG005IOF
Chemical Name:
Phenylalanine, 4-cyano-N-[(4-methylphenyl)sulfonyl]-
CAS Number:
80852-42-2
Molecular Formula:
C17H16N2O4S
Molecular Weight:
344.3849
IUPAC Name:
(2S)-3-(4-cyanophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
InChI:
InChI=1S/C17H16N2O4S/c1-12-2-8-15(9-3-12)24(22,23)19-16(17(20)21)10-13-4-6-14(11-18)7-5-13/h2-9,16,19H,10H2,1H3,(H,20,21)/t16-/m0/s1
InChI Key:
KKDDDZZQBXYTFL-INIZCTEOSA-N
SMILES:
N#Cc1ccc(cc1)C[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
573
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
344.083g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
344.385g/mol
Monoisotopic Mass:
344.083g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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