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80082-62-8 | TETRABUTYLAMMONIUM (2S,3S)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYL-4-OXOAZETIDINE-1-SULFONATE
CAS No: 80082-62-8 Catalog No: AG00558G MDL No:
Product Description
Catalog Number:
AG00558G
Chemical Name:
TETRABUTYLAMMONIUM (2S,3S)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYL-4-OXOAZETIDINE-1-SULFONATE
CAS Number:
80082-62-8
Molecular Formula:
C28H49N3O6S
Molecular Weight:
555.7702
IUPAC Name:
(2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate;tetrabutylazanium
InChI:
InChI=1S/C16H36N.C12H14N2O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9/h5-16H2,1-4H3;2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19)/q+1;/p-1/t;8-,10-/m.0/s1
InChI Key:
OXRIILANARZVDB-CGUPRBNSSA-M
SMILES:
C[C@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
Properties
Complexity:
611
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
555.334g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
555.775g/mol
Monoisotopic Mass:
555.334g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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