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89838-57-3 | L-Alanine, N-L-alanyl-3-[(1-oxido-2-pyridinyl)dithio]-
CAS No: 89838-57-3 Catalog No: AG003Z25 MDL No:
Product Description
Catalog Number:
AG003Z25
Chemical Name:
L-Alanine, N-L-alanyl-3-[(1-oxido-2-pyridinyl)dithio]-
CAS Number:
89838-57-3
Molecular Formula:
C11H15N3O4S2
Molecular Weight:
317.3845
IUPAC Name:
2-(2-aminopropanoylamino)-3-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]propanoic acid
InChI:
InChI=1S/C11H15N3O4S2/c1-7(12)10(15)13-8(11(16)17)6-19-20-9-4-2-3-5-14(9)18/h2-5,7-8H,6,12H2,1H3,(H,13,15)(H,16,17)
InChI Key:
YUGZKJPNIUBHQX-UHFFFAOYSA-N
SMILES:
OC(=O)[C@@H](NC(=O)[C@@H](N)C)CSSc1cccc[n+]1[O-]
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.05g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
317.378g/mol
Monoisotopic Mass:
317.05g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.1
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