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Home > Nitro Compounds > 20197-31-3
20197-31-3 | Alanine, 3-[(2,4-dinitrophenyl)dithio]-, methyl ester, L- (8CI)
CAS No: 20197-31-3 Catalog No: AG0027XQ MDL No:
Product Description
Catalog Number:
AG0027XQ
Chemical Name:
Alanine, 3-[(2,4-dinitrophenyl)dithio]-, methyl ester, L- (8CI)
CAS Number:
20197-31-3
Molecular Formula:
C10H11N3O6S2
Molecular Weight:
333.3408
IUPAC Name:
methyl (2R)-2-amino-3-[(2,4-dinitrophenyl)disulfanyl]propanoate
InChI:
InChI=1S/C10H11N3O6S2/c1-19-10(14)7(11)5-20-21-9-3-2-6(12(15)16)4-8(9)13(17)18/h2-4,7H,5,11H2,1H3/t7-/m0/s1
InChI Key:
OAGKNHDDSWBZIK-ZETCQYMHSA-N
SMILES:
COC(=O)[C@H](CSSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
333.009g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
333.333g/mol
Monoisotopic Mass:
333.009g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
195A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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