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Home > Nitro Compounds > 17543-17-8
17543-17-8 | L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) 1-(4-nitrophenyl) ester
CAS No: 17543-17-8 Catalog No: AG0020ZD MDL No:MFCD00235866
Product Description
Catalog Number:
AG0020ZD
Chemical Name:
L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) 1-(4-nitrophenyl) ester
CAS Number:
17543-17-8
Molecular Formula:
C22H24N2O8
Molecular Weight:
444.4346
MDL Number:
MFCD00235866
IUPAC Name:
4-O-tert-butyl 1-O-(4-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)butanedioate
InChI:
InChI=1S/C22H24N2O8/c1-22(2,3)32-19(25)13-18(23-21(27)30-14-15-7-5-4-6-8-15)20(26)31-17-11-9-16(10-12-17)24(28)29/h4-12,18H,13-14H2,1-3H3,(H,23,27)/t18-/m0/s1
InChI Key:
KAURUWJRWPNSJD-SFHVURJKSA-N
SMILES:
O=C(N[C@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])CC(=O)OC(C)(C)C)OCc1ccccc1
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
444.153g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
444.44g/mol
Monoisotopic Mass:
444.153g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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