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100108-75-6 | L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]-, 2,5-dioxo-1-pyrrolidinyl ester
CAS No: 100108-75-6 Catalog No: AG0000ZK MDL No:
Product Description
Catalog Number:
AG0000ZK
Chemical Name:
L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]-, 2,5-dioxo-1-pyrrolidinyl ester
CAS Number:
100108-75-6
Molecular Formula:
C17H20N4O8S2
Molecular Weight:
472.4927
IUPAC Name:
1-hydroxypyrrolidine-2,5-dione;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitropyridin-2-yl)disulfanyl]propanoic acid
InChI:
InChI=1S/C13H17N3O6S2.C4H5NO3/c1-13(2,3)22-12(19)15-8(11(17)18)7-23-24-10-9(16(20)21)5-4-6-14-10;6-3-1-2-4(7)5(3)8/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18);8H,1-2H2/t8-;/m0./s1
InChI Key:
GKCAOPMQORZUAH-QRPNPIFTSA-N
SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)ON1C(=O)CCC1=O)CSSc1ncccc1[N+](=O)[O-]
Properties
Complexity:
592
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
490.083g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
490.502g/mol
Monoisotopic Mass:
490.083g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
243A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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