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1217456-17-1 | Benzenepropanoic acid, α-azido-4-(1,1-dimethylethoxy)-, compd. with cyclohexanamine (1:1), (αS)-
CAS No: 1217456-17-1 Catalog No: AG0015OY MDL No:
Product Description
Catalog Number:
AG0015OY
Chemical Name:
Benzenepropanoic acid, α-azido-4-(1,1-dimethylethoxy)-, compd. with cyclohexanamine (1:1), (αS)-
CAS Number:
1217456-17-1
Molecular Formula:
C57H90N12O9
Molecular Weight:
1087.3995
IUPAC Name:
(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid;cyclohexanamine
InChI:
InChI=1S/C13H17N3O3.C6H13N/c1-13(2,3)19-10-6-4-9(5-7-10)8-11(12(17)18)15-16-14;7-6-4-2-1-3-5-6/h4-7,11H,8H2,1-3H3,(H,17,18);6H,1-5,7H2/t11-;/m0./s1
InChI Key:
BCKBVMJKEBFWBB-MERQFXBCSA-N
SMILES:
NC1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[N-]=[N+]=N[C@H](C(=O)[O-])Cc1ccc(cc1)OC(C)(C)C.[N-]=[N+]=N[C@H](C(=O)[O-])Cc1ccc(cc1)OC(C)(C)C.[N-]=[N+]=N[C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
362.232g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
362.474g/mol
Monoisotopic Mass:
362.232g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
86.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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