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Home > Nitro Compounds > 158945-00-7
158945-00-7 | Valine, N-acetyl-3-(nitrosothio)valyl-3-(nitrosothio)-
CAS No: 158945-00-7 Catalog No: AG001R0Y MDL No:
Product Description
Catalog Number:
AG001R0Y
Chemical Name:
Valine, N-acetyl-3-(nitrosothio)valyl-3-(nitrosothio)-
CAS Number:
158945-00-7
Molecular Formula:
C12H20N4O6S2
Molecular Weight:
380.4404
IUPAC Name:
(2R)-2-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3-methyl-3-nitrososulfanylbutanoic acid
InChI:
InChI=1S/C12H20N4O6S2/c1-6(17)13-7(11(2,3)23-15-21)9(18)14-8(10(19)20)12(4,5)24-16-22/h7-8H,1-5H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-/m1/s1
InChI Key:
LQRZMDYUFVUEFS-HTQZYQBOSA-N
SMILES:
O=NSC([C@@H](C(=O)N[C@@H](C(SN=O)(C)C)C(=O)O)NC(=O)C)(C)C
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
380.082g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
380.434g/mol
Monoisotopic Mass:
380.082g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
205A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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