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210907-57-6 | Boronic acid, B,B'-[dithiobis[(1-oxo-4,1-butanediyl)imino-3,1-phenylene]]bis-
CAS No: 210907-57-6 Catalog No: AG002L1W MDL No:
Product Description
Catalog Number:
AG002L1W
Chemical Name:
Boronic acid, B,B'-[dithiobis[(1-oxo-4,1-butanediyl)imino-3,1-phenylene]]bis-
CAS Number:
210907-57-6
Molecular Formula:
C20H26B2N2O6S2
Molecular Weight:
476.1822
IUPAC Name:
[3-[4-[[4-(3-boronoanilino)-4-oxobutyl]disulfanyl]butanoylamino]phenyl]boronic acid
InChI:
InChI=1S/C20H26B2N2O6S2/c25-19(23-17-7-1-5-15(13-17)21(27)28)9-3-11-31-32-12-4-10-20(26)24-18-8-2-6-16(14-18)22(29)30/h1-2,5-8,13-14,27-30H,3-4,9-12H2,(H,23,25)(H,24,26)
InChI Key:
BLODSXXPNJMUFR-UHFFFAOYSA-N
SMILES:
O=C(Nc1cccc(c1)B(O)O)CCCSSCCCC(=O)Nc1cccc(c1)B(O)O
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
476.142g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
476.176g/mol
Monoisotopic Mass:
476.142g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
190A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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