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1260603-03-9 | Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-2-nitro-, phenylmethyl ester, (αR,βS)-
CAS No: 1260603-03-9 Catalog No: AG000QVE MDL No:
Product Description
Catalog Number:
AG000QVE
Chemical Name:
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-2-nitro-, phenylmethyl ester, (αR,βS)-
CAS Number:
1260603-03-9
Molecular Formula:
C21H24N2O7
Molecular Weight:
416.4245
IUPAC Name:
[4-(benzyliminomethyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
InChI:
InChI=1S/C25H23NO4/c1-28-23-14-10-19(16-24(23)29-2)11-15-25(27)30-22-12-8-21(9-13-22)18-26-17-20-6-4-3-5-7-20/h3-16,18H,17H2,1-2H3/b15-11+,26-18?
InChI Key:
QODUJSBGEJJGEF-NMYADAFYSA-N
SMILES:
O=C(OC(C)(C)C)N[C@@H](c1ccccc1[N+](=O)[O-])[C@H](C(=O)OCc1ccccc1)O
Properties
Complexity:
562
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
401.163g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
401.462g/mol
Monoisotopic Mass:
401.163g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
57.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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