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Home > Nitro Compounds > 114787-83-6
114787-83-6 | L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-methyl-4-nitrophenyl)methyl]-, methyl ester
CAS No: 114787-83-6 Catalog No: AG000F7L MDL No:
Product Description
Catalog Number:
AG000F7L
Chemical Name:
L-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-methyl-4-nitrophenyl)methyl]-, methyl ester
CAS Number:
114787-83-6
Molecular Formula:
C20H26N4O6
Molecular Weight:
418.4436
IUPAC Name:
methyl (2S)-3-[3-[(3-methyl-4-nitrophenyl)methyl]imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
InChI:
InChI=1S/C20H26N4O6/c1-13-8-14(6-7-17(13)24(27)28)11-23-12-21-10-15(23)9-16(18(25)29-5)22-19(26)30-20(2,3)4/h6-8,10,12,16H,9,11H2,1-5H3,(H,22,26)/t16-/m0/s1
InChI Key:
GQACPDRFESBMPS-INIZCTEOSA-N
SMILES:
COC(=O)[C@H](Cc1cncn1Cc1ccc(c(c1)C)[N+](=O)[O-])NC(=O)OC(C)(C)C
Properties
Complexity:
617
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
418.185g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
418.45g/mol
Monoisotopic Mass:
418.185g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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