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114258-34-3 | Alanine, N-[(acetylthio)acetyl]-3-[[(acetylthio)acetyl]amino]- (9CI)
CAS No: 114258-34-3 Catalog No: AG000AXK MDL No:
Product Description
Catalog Number:
AG000AXK
Chemical Name:
Alanine, N-[(acetylthio)acetyl]-3-[[(acetylthio)acetyl]amino]- (9CI)
CAS Number:
114258-34-3
Molecular Formula:
C11H16N2O6S2
Molecular Weight:
336.3845
IUPAC Name:
2,3-bis[(2-acetylsulfanylacetyl)amino]propanoic acid
InChI:
InChI=1S/C11H16N2O6S2/c1-6(14)20-4-9(16)12-3-8(11(18)19)13-10(17)5-21-7(2)15/h8H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)
InChI Key:
XISJGUDJJQJIDF-UHFFFAOYSA-N
SMILES:
O=C(NC[C@@H](C(=O)O)NC(=O)CSC(=O)C)CSC(=O)C
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.045g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
336.377g/mol
Monoisotopic Mass:
336.045g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
180A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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