Home Carbonyls D-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]-

D-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]-

CAS No.:
200350-73-8
Catalog Number:
AG002CP2
Molecular Formula:
C13H17N3O6S2
Molecular Weight:
375.4206
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Product Description
Catalog Number:
AG002CP2
Chemical Name:
D-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-[(3-nitro-2-pyridinyl)dithio]-
CAS Number:
200350-73-8
Molecular Formula:
C13H17N3O6S2
Molecular Weight:
375.4206
MDL Number:
MFCD00236836
IUPAC Name:
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitropyridin-2-yl)disulfanyl]propanoic acid
InChI:
InChI=1S/C13H17N3O6S2/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/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)/t8-/m1/s1
InChI Key:
OVTLOLNDKQUMRH-MRVPVSSYSA-N
SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)CSSc1ncccc1[N+](=O)[O-]
Properties
Complexity:
466  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
375.056g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
375.414g/mol
Monoisotopic Mass:
375.056g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Properties