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1260602-44-5 | Benzenepropanoic acid, 3-bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, phenylmethyl ester, (αR,βS)-
CAS No: 1260602-44-5 Catalog No: AG000QVJ MDL No:
Product Description
Catalog Number:
AG000QVJ
Chemical Name:
Benzenepropanoic acid, 3-bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, phenylmethyl ester, (αR,βS)-
CAS Number:
1260602-44-5
Molecular Formula:
C21H24BrNO5
Molecular Weight:
450.3230
IUPAC Name:
benzyl (2R,3S)-3-(3-bromophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
InChI:
InChI=1S/C21H24BrNO5/c1-21(2,3)28-20(26)23-17(15-10-7-11-16(22)12-15)18(24)19(25)27-13-14-8-5-4-6-9-14/h4-12,17-18,24H,13H2,1-3H3,(H,23,26)/t17-,18+/m0/s1
InChI Key:
ZKBFVAFXKFWDEG-ZWKOTPCHSA-N
SMILES:
O=C(OC(C)(C)C)N[C@H]([C@H](C(=O)OCc1ccccc1)O)c1cccc(c1)Br
Properties
Complexity:
515
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
449.084g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
450.329g/mol
Monoisotopic Mass:
449.084g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
84.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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