Home Halogens Carbamic acid, N-[(2S)-3-(4-bromophenyl)-2-[[(1,1-dimethylethoxy)carbonyl]amino]propyl]-, phenylmethyl ester

Carbamic acid, N-[(2S)-3-(4-bromophenyl)-2-[[(1,1-dimethylethoxy)carbonyl]amino]propyl]-, phenylmethyl ester

CAS No.:
1253791-76-2
Catalog Number:
AG000NLU
Molecular Formula:
C22H27BrN2O4
Molecular Weight:
463.3648
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Product Description
Catalog Number:
AG000NLU
Chemical Name:
Carbamic acid, N-[(2S)-3-(4-bromophenyl)-2-[[(1,1-dimethylethoxy)carbonyl]amino]propyl]-, phenylmethyl ester
CAS Number:
1253791-76-2
Molecular Formula:
C22H27BrN2O4
Molecular Weight:
463.3648
MDL Number:
MFCD09271803
IUPAC Name:
benzyl N-[3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
InChI:
InChI=1S/C22H27BrN2O4/c1-22(2,3)29-21(27)25-19(13-16-9-11-18(23)12-10-16)14-24-20(26)28-15-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H,24,26)(H,25,27)
InChI Key:
IXCKRJMUZKTJOR-UHFFFAOYSA-N
SMILES:
O=C(OCc1ccccc1)NC[C@H](Cc1ccc(cc1)Br)NC(=O)OC(C)(C)C
Properties
Complexity:
509  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
462.115g/mol
Formal Charge:
0
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
463.372g/mol
Monoisotopic Mass:
462.115g/mol
Rotatable Bond Count:
10  
Topological Polar Surface Area:
76.7A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9  
Properties