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Home > Nitro Compounds > 76863-84-8
76863-84-8 | L-Tyrosine,O-(1,1-dimethylethyl)-N-[(3-nitro-2-pyridinyl)thio]-
CAS No: 76863-84-8 Catalog No: AG005HJ9 MDL No:
Product Description
Catalog Number:
AG005HJ9
Chemical Name:
L-Tyrosine,O-(1,1-dimethylethyl)-N-[(3-nitro-2-pyridinyl)thio]-
CAS Number:
76863-84-8
Molecular Formula:
C18H21N3O5S
Molecular Weight:
391.4414
IUPAC Name:
(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3-nitropyridin-2-yl)sulfanylamino]propanoic acid
InChI:
InChI=1S/C18H21N3O5S/c1-18(2,3)26-13-8-6-12(7-9-13)11-14(17(22)23)20-27-16-15(21(24)25)5-4-10-19-16/h4-10,14,20H,11H2,1-3H3,(H,22,23)/t14-/m0/s1
InChI Key:
DTMLYWDPCJWGPQ-AWEZNQCLSA-N
SMILES:
OC(=O)[C@H](Cc1ccc(cc1)OC(C)(C)C)NSc1ncccc1[N+](=O)[O-]
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
391.12g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
391.442g/mol
Monoisotopic Mass:
391.12g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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