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115116-80-8 | Benzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-nitro-
CAS No: 115116-80-8 Catalog No: AG000GAF MDL No:
Product Description
Catalog Number:
AG000GAF
Chemical Name:
Benzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-nitro-
CAS Number:
115116-80-8
Molecular Formula:
C13H16N2O6
Molecular Weight:
296.2759
IUPAC Name:
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-(4-nitrophenyl)-3-oxopropanoic acid
InChI:
InChI=1S/C13H16N2O6/c1-12(2,3)21-11(18)13(14,10(16)17)8-4-6-9(7-5-8)15(19)20/h4-7H,14H2,1-3H3,(H,16,17)
InChI Key:
QTEUEFUBZJPWKG-UHFFFAOYSA-N
SMILES:
OC(=O)C(c1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.101g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
296.279g/mol
Monoisotopic Mass:
296.101g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
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