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76549-60-5 | Benzoic acid,2-[[2-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]amino]-2-oxoacetyl]amino]-,rel-
CAS No: 76549-60-5 Catalog No: AG005KH4 MDL No:
Product Description
Catalog Number:
AG005KH4
Chemical Name:
Benzoic acid,2-[[2-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]amino]-2-oxoacetyl]amino]-,rel-
CAS Number:
76549-60-5
Molecular Formula:
C18H17N3O8
Molecular Weight:
403.3429
IUPAC Name:
2-[[2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoacetyl]amino]benzoic acid
InChI:
InChI=1S/C18H17N3O8/c22-9-14(15(23)10-5-7-11(8-6-10)21(28)29)20-17(25)16(24)19-13-4-2-1-3-12(13)18(26)27/h1-8,14-15,22-23H,9H2,(H,19,24)(H,20,25)(H,26,27)/t14-,15-/m1/s1
InChI Key:
QPSKFEACNGWPKD-HUUCEWRRSA-N
SMILES:
OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(=O)Nc1ccccc1C(=O)O
Properties
Complexity:
615
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
403.102g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
403.347g/mol
Monoisotopic Mass:
403.102g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
182A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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