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Home > Nitro Compounds > 23241-51-2
23241-51-2 | L-Histidine, 1-[(4-methylphenyl)sulfonyl]-N-[(2-nitrophenyl)thio]-
CAS No: 23241-51-2 Catalog No: AG002MML MDL No:
Product Description
Catalog Number:
AG002MML
Chemical Name:
L-Histidine, 1-[(4-methylphenyl)sulfonyl]-N-[(2-nitrophenyl)thio]-
CAS Number:
23241-51-2
Molecular Formula:
C19H18N4O6S2
Molecular Weight:
462.4994
IUPAC Name:
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
InChI:
InChI=1S/C19H18N4O6S2/c1-13-6-8-15(9-7-13)31(28,29)22-11-14(20-12-22)10-16(19(24)25)21-30-18-5-3-2-4-17(18)23(26)27/h2-9,11-12,16,21H,10H2,1H3,(H,24,25)/t16-/m0/s1
InChI Key:
MFZBKWDQTSDRID-INIZCTEOSA-N
SMILES:
OC(=O)[C@H](Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C)NSc1ccccc1[N+](=O)[O-]
Properties
Complexity:
733
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
462.067g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
462.495g/mol
Monoisotopic Mass:
462.067g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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